CID 3072203

Brn 4885117

Structural Information

Molecular Formula
C19H17F3N2O2
SMILES
CC(CC(=O)O)N1C2=C(C=C(C=C2)C(F)(F)F)N=C1CC3=CC=CC=C3
InChI
InChI=1S/C19H17F3N2O2/c1-12(9-18(25)26)24-16-8-7-14(19(20,21)22)11-15(16)23-17(24)10-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,25,26)
InChIKey
JXXFWRQATUUBNG-UHFFFAOYSA-N
Compound name
3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1242 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13148 183.1
[M+Na]+ 385.11342 192.1
[M-H]- 361.11692 183.5
[M+NH4]+ 380.15802 195.1
[M+K]+ 401.08736 185.9
[M+H-H2O]+ 345.12146 172.1
[M+HCOO]- 407.12240 197.2
[M+CH3COO]- 421.13805 213.2
[M+Na-2H]- 383.09887 184.0
[M]+ 362.12365 182.3
[M]- 362.12475 182.3
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

No patent data available for this compound.