CID 491104

2-(4-bromo-2-thienyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid

Structural Information

Molecular Formula
C18H17BrN2O2S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC(=CS4)Br
InChI
InChI=1S/C18H17BrN2O2S/c19-12-9-16(24-10-12)17-20-14-8-11(18(22)23)6-7-15(14)21(17)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,22,23)
InChIKey
YBSQDQTVFKUGNL-UHFFFAOYSA-N
Compound name
2-(4-bromothiophen-2-yl)-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.0194 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.02668 181.6
[M+Na]+ 427.00862 193.7
[M-H]- 403.01212 192.0
[M+NH4]+ 422.05322 198.8
[M+K]+ 442.98256 181.5
[M+H-H2O]+ 387.01666 182.1
[M+HCOO]- 449.01760 194.1
[M+CH3COO]- 463.03325 194.2
[M+Na-2H]- 424.99407 180.5
[M]+ 404.01885 201.2
[M]- 404.01995 201.2
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.