CID 514282

Benzo[b]thiophene-6-carboxylic acid,3-cyclopentyl-2-(2-pyridinyl)-

Structural Information

Molecular Formula
C19H17NO2S
SMILES
C1CCC(C1)C2=C(SC3=C2C=CC(=C3)C(=O)O)C4=CC=CC=N4
InChI
InChI=1S/C19H17NO2S/c21-19(22)13-8-9-14-16(11-13)23-18(15-7-3-4-10-20-15)17(14)12-5-1-2-6-12/h3-4,7-12H,1-2,5-6H2,(H,21,22)
InChIKey
ZDJGEWMUMXRKTN-UHFFFAOYSA-N
Compound name
3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

323.098 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10528 175.3
[M+Na]+ 346.08722 184.2
[M-H]- 322.09072 184.5
[M+NH4]+ 341.13182 192.7
[M+K]+ 362.06116 178.5
[M+H-H2O]+ 306.09526 168.8
[M+HCOO]- 368.09620 191.6
[M+CH3COO]- 382.11185 186.8
[M+Na-2H]- 344.07267 173.4
[M]+ 323.09745 177.0
[M]- 323.09855 177.0
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.