CID 6235502

854137-60-3

Structural Information

Molecular Formula
C11H7ClO4S
SMILES
C1=CC=C2C(=C1)C(=C(S2(=O)=O)/C=C/C(=O)O)Cl
InChI
InChI=1S/C11H7ClO4S/c12-11-7-3-1-2-4-8(7)17(15,16)9(11)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
InChIKey
PESVIVSVXAOIEM-AATRIKPKSA-N
Compound name
(E)-3-(3-chloro-1,1-dioxo-1-benzothiophen-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.97537 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.98265 154.7
[M+Na]+ 292.96459 166.8
[M+NH4]+ 288.00919 163.6
[M+K]+ 308.93853 158.8
[M-H]- 268.96809 154.7
[M+Na-2H]- 290.95004 159.6
[M]+ 269.97482 157.1
[M]- 269.97592 157.1
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.