CID 146153015

2416228-96-9

Structural Information

Molecular Formula
C6H2ClNO2S
SMILES
C1=C(SC(=C1Cl)C(=O)O)C#N
InChI
InChI=1S/C6H2ClNO2S/c7-4-1-3(2-8)11-5(4)6(9)10/h1H,(H,9,10)
InChIKey
UVVDWQIYPBVHKP-UHFFFAOYSA-N
Compound name
3-chloro-5-cyanothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.94948 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.95676 141.0
[M+Na]+ 209.93870 154.0
[M-H]- 185.94220 145.0
[M+NH4]+ 204.98330 161.6
[M+K]+ 225.91264 149.8
[M+H-H2O]+ 169.94674 131.0
[M+HCOO]- 231.94768 152.7
[M+CH3COO]- 245.96333 187.8
[M+Na-2H]- 207.92415 141.7
[M]+ 186.94893 139.8
[M]- 186.95003 139.8
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.