CID 2788904

2-{[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid

Structural Information

Molecular Formula
C17H12BrNO4S
SMILES
C1C(C(=O)N(C1=O)C2=CC=C(C=C2)Br)SC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C17H12BrNO4S/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
VHXSPZGBBNNSHL-UHFFFAOYSA-N
Compound name
2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

404.96704 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.97432 176.8
[M+Na]+ 427.95626 188.5
[M-H]- 403.95976 187.2
[M+NH4]+ 423.00086 192.0
[M+K]+ 443.93020 175.7
[M+H-H2O]+ 387.96430 176.3
[M+HCOO]- 449.96524 190.3
[M+CH3COO]- 463.98089 212.4
[M+Na-2H]- 425.94171 176.0
[M]+ 404.96649 197.1
[M]- 404.96759 197.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.