CID 86365

Benzamide, 3-amino-n-[2-[[2-(sulfooxy)ethyl]sulfonyl]ethyl]-

Structural Information

Molecular Formula
C11H16N2O7S2
SMILES
C1=CC(=CC(=C1)N)C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C11H16N2O7S2/c12-10-3-1-2-9(8-10)11(14)13-4-6-21(15,16)7-5-20-22(17,18)19/h1-3,8H,4-7,12H2,(H,13,14)(H,17,18,19)
InChIKey
VDSCZRDDLKLPIT-UHFFFAOYSA-N
Compound name
2-[2-[(3-aminobenzoyl)amino]ethylsulfonyl]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

352.0399 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.04718 174.6
[M+Na]+ 375.02912 179.0
[M-H]- 351.03262 174.8
[M+NH4]+ 370.07372 185.3
[M+K]+ 391.00306 174.4
[M+H-H2O]+ 335.03716 167.2
[M+HCOO]- 397.03810 185.1
[M+CH3COO]- 411.05375 205.8
[M+Na-2H]- 373.01457 178.2
[M]+ 352.03935 178.0
[M]- 352.04045 178.0
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