CID 5279675

Schembl4280018

Structural Information

Molecular Formula
C23H21N5O
SMILES
CC1=NC(=C(C=C1)O)CN2C3=CC(=CC(=C3N=C2NC4=CC=C(C=C4)C#N)C)C
InChI
InChI=1S/C23H21N5O/c1-14-10-15(2)22-20(11-14)28(13-19-21(29)9-4-16(3)25-19)23(27-22)26-18-7-5-17(12-24)6-8-18/h4-11,29H,13H2,1-3H3,(H,26,27)
InChIKey
RYIFFMHYJHNDGL-UHFFFAOYSA-N
Compound name
4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4,6-dimethylbenzimidazol-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

383.17462 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.18190 198.5
[M+Na]+ 406.16384 210.7
[M-H]- 382.16734 202.2
[M+NH4]+ 401.20844 206.6
[M+K]+ 422.13778 200.5
[M+H-H2O]+ 366.17188 180.8
[M+HCOO]- 428.17282 214.1
[M+CH3COO]- 442.18847 206.0
[M+Na-2H]- 404.14929 198.9
[M]+ 383.17407 195.6
[M]- 383.17517 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe