CID 514260

1h-indole-6-carboxylic acid, 3-cyclohexyl-2-(3-thienyl)-

Structural Information

Molecular Formula
C19H19NO2S
SMILES
C1CCC(CC1)C2=C(NC3=C2C=CC(=C3)C(=O)O)C4=CSC=C4
InChI
InChI=1S/C19H19NO2S/c21-19(22)13-6-7-15-16(10-13)20-18(14-8-9-23-11-14)17(15)12-4-2-1-3-5-12/h6-12,20H,1-5H2,(H,21,22)
InChIKey
IAUGXSBWHNMBOQ-UHFFFAOYSA-N
Compound name
3-cyclohexyl-2-thiophen-3-yl-1H-indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.11365 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12093 175.6
[M+Na]+ 348.10287 183.1
[M-H]- 324.10637 183.0
[M+NH4]+ 343.14747 192.2
[M+K]+ 364.07681 176.7
[M+H-H2O]+ 308.11091 169.5
[M+HCOO]- 370.11185 189.0
[M+CH3COO]- 384.12750 186.0
[M+Na-2H]- 346.08832 172.6
[M]+ 325.11310 174.2
[M]- 325.11420 174.2
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.