CID 514276

3-cyclopentyl-1-methyl-2-(3-thienyl)indole-6-carboxylic acid

Structural Information

Molecular Formula
C19H19NO2S
SMILES
CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CSC=C3)C4CCCC4
InChI
InChI=1S/C19H19NO2S/c1-20-16-10-13(19(21)22)6-7-15(16)17(12-4-2-3-5-12)18(20)14-8-9-23-11-14/h6-12H,2-5H2,1H3,(H,21,22)
InChIKey
VRSKSUKYCHGKHG-UHFFFAOYSA-N
Compound name
3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.11365 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12093 178.3
[M+Na]+ 348.10287 188.0
[M-H]- 324.10637 188.5
[M+NH4]+ 343.14747 198.0
[M+K]+ 364.07681 183.2
[M+H-H2O]+ 308.11091 173.3
[M+HCOO]- 370.11185 195.5
[M+CH3COO]- 384.12750 190.5
[M+Na-2H]- 346.08832 173.1
[M]+ 325.11310 181.7
[M]- 325.11420 181.7
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.