CID 86365

121315-20-6

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 175.6
[M+Na]+ 375.02912 180.0
[M+NH4]+ 370.07372 178.2
[M+K]+ 391.00306 175.9
[M-H]- 351.03262 172.5
[M+Na-2H]- 373.01457 176.5
[M]+ 352.03935 175.6
[M]- 352.04045 175.6
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