CID 113270

63467-74-3

Structural Information

Molecular Formula
C6H7N3O8S2
SMILES
C1=CC(=CC=C1N(NS(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O8S2/c10-9(11)6-3-1-5(2-4-6)8(19(15,16)17)7-18(12,13)14/h1-4,7H,(H,12,13,14)(H,15,16,17)
InChIKey
CVOVMQXVDTZZCS-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)-(sulfoamino)sulfamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.96747 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.97475 154.7
[M+Na]+ 335.95669 158.5
[M-H]- 311.96019 156.0
[M+NH4]+ 331.00129 165.7
[M+K]+ 351.93063 151.3
[M+H-H2O]+ 295.96473 151.9
[M+HCOO]- 357.96567 167.7
[M+CH3COO]- 371.98132 191.0
[M+Na-2H]- 333.94214 164.8
[M]+ 312.96692 153.8
[M]- 312.96802 153.8
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

No patent data available for this compound.