CID 2731747

301683-47-6

Structural Information

Molecular Formula
C17H12ClNO4S
SMILES
C1C(C(=O)N(C1=O)C2=CC=C(C=C2)Cl)SC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C17H12ClNO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)
InChIKey
ZTOJFERGVMTHJW-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.01755 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.02483 179.9
[M+Na]+ 384.00677 189.5
[M-H]- 360.01027 188.1
[M+NH4]+ 379.05137 193.8
[M+K]+ 399.98071 183.0
[M+H-H2O]+ 344.01481 173.3
[M+HCOO]- 406.01575 190.7
[M+CH3COO]- 420.03140 207.7
[M+Na-2H]- 381.99222 176.6
[M]+ 361.01700 183.8
[M]- 361.01810 183.8
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.