CID 913166

26176-21-6

Structural Information

Molecular Formula
C13H13NO2S
SMILES
C1CCC2=C(C1)C(=C(S2)N3C=CC=C3)C(=O)O
InChI
InChI=1S/C13H13NO2S/c15-13(16)11-9-5-1-2-6-10(9)17-12(11)14-7-3-4-8-14/h3-4,7-8H,1-2,5-6H2,(H,15,16)
InChIKey
PQZRKVPZZLXACN-UHFFFAOYSA-N
Compound name
2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

247.0667 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 154.7
[M+Na]+ 270.05592 164.1
[M-H]- 246.05942 160.8
[M+NH4]+ 265.10052 175.5
[M+K]+ 286.02986 160.1
[M+H-H2O]+ 230.06396 149.4
[M+HCOO]- 292.06490 171.5
[M+CH3COO]- 306.08055 167.6
[M+Na-2H]- 268.04137 154.3
[M]+ 247.06615 156.5
[M]- 247.06725 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe