PubChemLite - 350511-70-5 (C27H24N4O3S)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(CC1)SC(=C2C#N)N3C4=C(C(C(=C3N)C#N)C5=CC6=C(C=C5)OCO6)C(=O)CCC4

InChI

InChI=1S/C27H24N4O3S/c28-12-17-16-5-2-1-3-8-23(16)35-27(17)31-19-6-4-7-20(32)25(19)24(18(13-29)26(31)30)15-9-10-21-22(11-15)34-14-33-21/h9-11,24H,1-8,14,30H2

InChIKey

JJDYVYZPKHGMOU-UHFFFAOYSA-N

Compound name

2-amino-4-(1,3-benzodioxol-5-yl)-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

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]+	485.16420	215.5
[M+Na]+	507.14614	226.7
[M-H]-	483.14964	222.2
[M+NH4]+	502.19074	221.9
[M+K]+	523.12008	217.3
[M+H-H2O]+	467.15418	201.2
[M+HCOO]-	529.15512	217.1
[M+CH3COO]-	543.17077	218.6
[M+Na-2H]-	505.13159	209.6
[M]+	484.15637	205.9
[M]-	484.15747	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.16420

215.5

[M+Na]+

507.14614

226.7

[M-H]-

483.14964

222.2

[M+NH4]+

502.19074

221.9

[M+K]+

523.12008

217.3

[M+H-H2O]+

467.15418

201.2

[M+HCOO]-

529.15512

217.1

[M+CH3COO]-

543.17077

218.6

[M+Na-2H]-

505.13159

209.6

[M]+

484.15637

205.9

[M]-

484.15747

205.9

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

350511-70-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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