CID 4738309

72078-41-2

Structural Information

Molecular Formula
C9H7NO2S
SMILES
C1=CSC(=C1)C2=CC=C(N2)C(=O)O
InChI
InChI=1S/C9H7NO2S/c11-9(12)7-4-3-6(10-7)8-2-1-5-13-8/h1-5,10H,(H,11,12)
InChIKey
NAQHUJAGQIUAAR-UHFFFAOYSA-N
Compound name
5-thiophen-2-yl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

193.01974 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.02702 139.5
[M+Na]+ 216.00896 149.9
[M-H]- 192.01246 144.0
[M+NH4]+ 211.05356 160.6
[M+K]+ 231.98290 146.1
[M+H-H2O]+ 176.01700 134.2
[M+HCOO]- 238.01794 159.0
[M+CH3COO]- 252.03359 153.4
[M+Na-2H]- 213.99441 140.1
[M]+ 193.01919 141.3
[M]- 193.02029 141.3
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

patents stripe