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]+ 227.98805 146.1
[M+Na]+ 249.96999 157.9
[M-H]- 225.97349 150.9
[M+NH4]+ 245.01459 167.0
[M+K]+ 265.94393 152.3
[M+H-H2O]+ 209.97803 141.6
[M+HCOO]- 271.97897 160.8
[M+CH3COO]- 285.99462 159.8
[M+Na-2H]- 247.95544 145.5
[M]+ 226.98022 150.0
[M]- 226.98132 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.