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

510
Patents

356.0678 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.075076 176.0
[M+Na]+ 379.057018 180.1
[M-H]- 355.060524 177.7
[M+NH4]+ 374.101623 187.0
[M+K]+ 395.030958 178.2
[M+H-H2O]+ 339.065060 168.8
[M+HCOO]- 401.066001 190.7
[M+CH3COO]- 415.081651 213.0
[M+Na-2H]- 377.042466 175.5
[M]+ 356.06725142 179.6
[M]- 356.06834858 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