CID 17751090

Mavatrep

Structural Information

Molecular Formula
C25H21F3N2O
SMILES
CC(C)(C1=CC=CC=C1C2=CC3=C(C=C2)N=C(N3)/C=C/C4=CC=C(C=C4)C(F)(F)F)O
InChI
InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b14-9+
InChIKey
ORDHXXHTBUZRCN-NTEUORMPSA-N
Compound name
2-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

90
Patents

422.16058 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16786 203.9
[M+Na]+ 445.14980 213.1
[M-H]- 421.15330 206.2
[M+NH4]+ 440.19440 212.7
[M+K]+ 461.12374 203.2
[M+H-H2O]+ 405.15784 191.9
[M+HCOO]- 467.15878 215.7
[M+CH3COO]- 481.17443 221.9
[M+Na-2H]- 443.13525 205.6
[M]+ 422.16003 200.3
[M]- 422.16113 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe