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 151.9
[M+Na]+ 292.96459 164.4
[M-H]- 268.96809 156.6
[M+NH4]+ 288.00919 174.4
[M+K]+ 308.93853 158.5
[M+H-H2O]+ 252.97263 149.5
[M+HCOO]- 314.97357 165.9
[M+CH3COO]- 328.98922 188.0
[M+Na-2H]- 290.95004 154.9
[M]+ 269.97482 158.6
[M]- 269.97592 158.6
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.