CID 7063825

2-{[1-butyl-5-(trifluoromethyl)-1h-1,3-benzodiazol-2-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C14H15F3N2O2S
SMILES
CCCCN1C2=C(C=C(C=C2)C(F)(F)F)N=C1SCC(=O)O
InChI
InChI=1S/C14H15F3N2O2S/c1-2-3-6-19-11-5-4-9(14(15,16)17)7-10(11)18-13(19)22-8-12(20)21/h4-5,7H,2-3,6,8H2,1H3,(H,20,21)
InChIKey
HKZNNPXOHXDRCW-UHFFFAOYSA-N
Compound name
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.08063 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08791 171.7
[M+Na]+ 355.06985 182.1
[M-H]- 331.07335 169.1
[M+NH4]+ 350.11445 186.3
[M+K]+ 371.04379 176.5
[M+H-H2O]+ 315.07789 162.7
[M+HCOO]- 377.07883 182.3
[M+CH3COO]- 391.09448 205.2
[M+Na-2H]- 353.05530 171.5
[M]+ 332.08008 174.8
[M]- 332.08118 174.8
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.