CID 6618894

26176-22-7

Structural Information

Molecular Formula
C12H11NO2S
SMILES
C1CC2=C(C1)SC(=C2C(=O)O)N3C=CC=C3
InChI
InChI=1S/C12H11NO2S/c14-12(15)10-8-4-3-5-9(8)16-11(10)13-6-1-2-7-13/h1-2,6-7H,3-5H2,(H,14,15)
InChIKey
AFUGGWFQZJEYCV-UHFFFAOYSA-N
Compound name
2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.05106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05834 152.8
[M+Na]+ 256.04028 163.6
[M-H]- 232.04378 160.0
[M+NH4]+ 251.08488 176.1
[M+K]+ 272.01422 160.6
[M+H-H2O]+ 216.04832 148.6
[M+HCOO]- 278.04926 172.3
[M+CH3COO]- 292.06491 166.8
[M+Na-2H]- 254.02573 151.2
[M]+ 233.05051 156.7
[M]- 233.05161 156.7
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.