CID 82081236

1225514-82-8

Structural Information

Molecular Formula
C9H6ClNO2S
SMILES
C1=C(NC(=C1)C(=O)O)C2=CC=C(S2)Cl
InChI
InChI=1S/C9H6ClNO2S/c10-8-4-3-7(14-8)5-1-2-6(11-5)9(12)13/h1-4,11H,(H,12,13)
InChIKey
GKAWCCTUCHQLMZ-UHFFFAOYSA-N
Compound name
5-(5-chlorothiophen-2-yl)-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.98077 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.988046 146.1
[M+Na]+ 249.969988 157.9
[M-H]- 225.973494 150.9
[M+NH4]+ 245.014593 167.0
[M+K]+ 265.943928 152.3
[M+H-H2O]+ 209.978030 141.6
[M+HCOO]- 271.978971 160.8
[M+CH3COO]- 285.994621 159.8
[M+Na-2H]- 247.955436 145.5
[M]+ 226.98022142 150.0
[M]- 226.98131858 150.0
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.