CID 112373

Benzenesulfonic acid, 2,5-bis[(1,3-dioxobutyl)amino]-

Structural Information

Molecular Formula
C14H16N2O7S
SMILES
CC(=O)CC(=O)NC1=CC(=C(C=C1)NC(=O)CC(=O)C)S(=O)(=O)O
InChI
InChI=1S/C14H16N2O7S/c1-8(17)5-13(19)15-10-3-4-11(12(7-10)24(21,22)23)16-14(20)6-9(2)18/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,16,20)(H,21,22,23)
InChIKey
DIOSHTLNZVXJOF-UHFFFAOYSA-N
Compound name
2,5-bis(3-oxobutanoylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

512
Patents

356.0678 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07508 176.0
[M+Na]+ 379.05702 180.1
[M-H]- 355.06052 177.7
[M+NH4]+ 374.10162 187.0
[M+K]+ 395.03096 178.2
[M+H-H2O]+ 339.06506 168.8
[M+HCOO]- 401.06600 190.7
[M+CH3COO]- 415.08165 213.0
[M+Na-2H]- 377.04247 175.5
[M]+ 356.06725 179.6
[M]- 356.06835 179.6
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

patents stripe