PubChemLite - Cranad-2 (C23H25BF2N2O2)

Structural Information

Molecular Formula

SMILES

[B-]1(OC(=C/C(=C/C=C2C=CC(=[N+](C)C)C=C2)/O1)/C=C/C3=CC=C(C=C3)N(C)C)(F)F

InChI

InChI=1S/C23H25BF2N2O2/c1-27(2)20-11-5-18(6-12-20)9-15-22-17-23(30-24(25,26)29-22)16-10-19-7-13-21(14-8-19)28(3)4/h5-17H,1-4H3

InChIKey

PVXQJYXODFZTBR-UHFFFAOYSA-N

Compound name

[4-[(2Z)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

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]+	411.20500	202.9
[M+Na]+	433.18694	207.2
[M-H]-	409.19044	211.2
[M+NH4]+	428.23154	212.0
[M+K]+	449.16088	198.3
[M+H-H2O]+	393.19498	195.8
[M+HCOO]-	455.19592	219.8
[M+CH3COO]-	469.21157	222.9
[M+Na-2H]-	431.17239	204.0
[M]+	410.19717	196.3
[M]-	410.19827	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.20500

202.9

[M+Na]+

433.18694

207.2

[M-H]-

409.19044

211.2

[M+NH4]+

428.23154

212.0

[M+K]+

449.16088

198.3

[M+H-H2O]+

393.19498

195.8

[M+HCOO]-

455.19592

219.8

[M+CH3COO]-

469.21157

222.9

[M+Na-2H]-

431.17239

204.0

[M]+

410.19717

196.3

[M]-

410.19827

196.3

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

Cranad-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe