CID 2776534

74772-17-1

Structural Information

Molecular Formula
C9H7NO2S
SMILES
C1=CN(C=C1)C2=C(SC=C2)C(=O)O
InChI
InChI=1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)
InChIKey
WSCYUZJLJQNLSQ-UHFFFAOYSA-N
Compound name
3-pyrrol-1-ylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
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 139.3
[M+Na]+ 216.00896 150.1
[M-H]- 192.01246 145.2
[M+NH4]+ 211.05356 161.1
[M+K]+ 231.98290 147.2
[M+H-H2O]+ 176.01700 133.8
[M+HCOO]- 238.01794 160.2
[M+CH3COO]- 252.03359 176.1
[M+Na-2H]- 213.99441 140.2
[M]+ 193.01919 142.9
[M]- 193.02029 142.9
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