CID 20308926

2-(4-chlorothiophen-2-yl)acetic acid

Structural Information

Molecular Formula
C6H5ClO2S
SMILES
C1=C(SC=C1Cl)CC(=O)O
InChI
InChI=1S/C6H5ClO2S/c7-4-1-5(10-3-4)2-6(8)9/h1,3H,2H2,(H,8,9)
InChIKey
XGJTZFJYUMDHJU-UHFFFAOYSA-N
Compound name
2-(4-chlorothiophen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

175.96988 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.97716 132.4
[M+Na]+ 198.95910 142.4
[M-H]- 174.96260 135.6
[M+NH4]+ 194.00370 155.3
[M+K]+ 214.93304 138.6
[M+H-H2O]+ 158.96714 128.9
[M+HCOO]- 220.96808 146.9
[M+CH3COO]- 234.98373 172.6
[M+Na-2H]- 196.94455 133.7
[M]+ 175.96933 136.0
[M]- 175.97043 136.0
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

patents stripe