PubChemLite - 1201643-08-4 (C21H21BF2N2O)

Structural Information

Molecular Formula

SMILES

[B-]1(N2C(=CC(=C2C=C3[N+]1=CC=C3)C)/C=C/C4=CC=C(C=C4)OCCC)(F)F

InChI

InChI=1S/C21H21BF2N2O/c1-3-13-27-20-10-7-17(8-11-20)6-9-19-14-16(2)21-15-18-5-4-12-25(18)22(23,24)26(19)21/h4-12,14-15H,3,13H2,1-2H3/b9-6+

InChIKey

NDQRWYKJLFZGBK-RMKNXTFCSA-N

Compound name

2,2-difluoro-6-methyl-4-[(E)-2-(4-propoxyphenyl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

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]+	367.17878	188.5
[M+Na]+	389.16072	198.6
[M-H]-	365.16422	191.4
[M+NH4]+	384.20532	205.3
[M+K]+	405.13466	185.4
[M+H-H2O]+	349.16876	182.7
[M+HCOO]-	411.16970	205.8
[M+CH3COO]-	425.18535	207.6
[M+Na-2H]-	387.14617	190.3
[M]+	366.17095	187.0
[M]-	366.17205	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.17878

188.5

[M+Na]+

389.16072

198.6

[M-H]-

365.16422

191.4

[M+NH4]+

384.20532

205.3

[M+K]+

405.13466

185.4

[M+H-H2O]+

349.16876

182.7

[M+HCOO]-

411.16970

205.8

[M+CH3COO]-

425.18535

207.6

[M+Na-2H]-

387.14617

190.3

[M]+

366.17095

187.0

[M]-

366.17205

187.0

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

1201643-08-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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