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]+ 234.058336 152.8
[M+Na]+ 256.040278 163.6
[M-H]- 232.043784 160.0
[M+NH4]+ 251.084883 176.1
[M+K]+ 272.014218 160.6
[M+H-H2O]+ 216.048320 148.6
[M+HCOO]- 278.049261 172.3
[M+CH3COO]- 292.064911 166.8
[M+Na-2H]- 254.025726 151.2
[M]+ 233.05051142 156.7
[M]- 233.05160858 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.