CID 3435098

Mal-amino-sulfo

Structural Information

Molecular Formula
C12H12N2O9S
SMILES
C1C(C(=O)N(C1=O)OC(=O)CCCN2C(=O)C=CC2=O)S(=O)(=O)O
InChI
InChI=1S/C12H12N2O9S/c15-8-3-4-9(16)13(8)5-1-2-11(18)23-14-10(17)6-7(12(14)19)24(20,21)22/h3-4,7H,1-2,5-6H2,(H,20,21,22)
InChIKey
LCZVQHWMSQLWSC-UHFFFAOYSA-N
Compound name
1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10990
Patents

360.02634 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.03362 179.8
[M+Na]+ 383.01556 184.3
[M+NH4]+ 378.06016 180.5
[M+K]+ 398.98950 186.5
[M-H]- 359.01906 174.6
[M+Na-2H]- 381.00101 177.2
[M]+ 360.02579 178.4
[M]- 360.02689 178.4
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

patents stripe