CID 6235494

2112766-33-1

Structural Information

Molecular Formula
C11H7ClO2S
SMILES
C1=CC=C2C(=C1)C(=C(S2)/C=C/C(=O)O)Cl
InChI
InChI=1S/C11H7ClO2S/c12-11-7-3-1-2-4-8(7)15-9(11)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
InChIKey
ZJLYCHHRWGBDAH-AATRIKPKSA-N
Compound name
(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

237.98553 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.992806 147.8
[M+Na]+ 260.974748 159.6
[M-H]- 236.978254 152.4
[M+NH4]+ 256.019353 169.8
[M+K]+ 276.948688 153.4
[M+H-H2O]+ 220.982790 144.3
[M+HCOO]- 282.983731 162.5
[M+CH3COO]- 296.999381 184.3
[M+Na-2H]- 258.960196 150.2
[M]+ 237.98498142 153.7
[M]- 237.98607858 153.7
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