CID 13100450

69193-39-1

Structural Information

Molecular Formula
C7H5ClO2S
SMILES
C1=C(SC(=C1)Cl)/C=C/C(=O)O
InChI
InChI=1S/C7H5ClO2S/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
InChIKey
JAFVPRMULXJDEN-DUXPYHPUSA-N
Compound name
(E)-3-(5-chlorothiophen-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

187.96988 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.97716 136.5
[M+Na]+ 210.95910 146.4
[M-H]- 186.96260 139.7
[M+NH4]+ 206.00370 158.9
[M+K]+ 226.93304 141.8
[M+H-H2O]+ 170.96714 132.9
[M+HCOO]- 232.96808 150.9
[M+CH3COO]- 246.98373 174.0
[M+Na-2H]- 208.94455 137.2
[M]+ 187.96933 139.7
[M]- 187.97043 139.7
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