4-(dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4h-pyran (C30H35N3O)

Structural Information

Molecular Formula

SMILES

CC1(CCN2CCC(C3=C2C1=CC(=C3)/C=C/C4=CC(=C(C#N)C#N)C=C(O4)C(C)(C)C)(C)C)C

InChI

InChI=1S/C30H35N3O/c1-28(2,3)26-17-21(22(18-31)19-32)16-23(34-26)9-8-20-14-24-27-25(15-20)30(6,7)11-13-33(27)12-10-29(24,4)5/h8-9,14-17H,10-13H2,1-7H3/b9-8+

InChIKey

HXWWMGJBPGRWRS-CMDGGOBGSA-N

Compound name

2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	454.285276	214.2
[M+Na]+	476.267218	224.9
[M-H]-	452.270724	217.7
[M+NH4]+	471.311823	222.6
[M+K]+	492.241158	212.0
[M+H-H2O]+	436.275260	197.5
[M+HCOO]-	498.276201	216.0
[M+CH3COO]-	512.291851	250.8
[M+Na-2H]-	474.252666	211.7
[M]+	453.27745142	205.2
[M]-	453.27854858	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.285276

214.2

[M+Na]+

476.267218

224.9

[M-H]-

452.270724

217.7

[M+NH4]+

471.311823

222.6

[M+K]+

492.241158

212.0

[M+H-H2O]+

436.275260

197.5

[M+HCOO]-

498.276201

216.0

[M+CH3COO]-

512.291851

250.8

[M+Na-2H]-

474.252666

211.7

[M]+

453.27745142

205.2

[M]-

453.27854858

205.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-(dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4h-pyran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe