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]+ 238.99281 147.8
[M+Na]+ 260.97475 159.6
[M-H]- 236.97825 152.4
[M+NH4]+ 256.01935 169.8
[M+K]+ 276.94869 153.4
[M+H-H2O]+ 220.98279 144.3
[M+HCOO]- 282.98373 162.5
[M+CH3COO]- 296.99938 184.3
[M+Na-2H]- 258.96020 150.2
[M]+ 237.98498 153.7
[M]- 237.98608 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