CID 101955513

C.i. direct orange 39

Structural Information

Molecular Formula
C12H11N3O3S
SMILES
C1=CC=C(C(=C1)C2=CC=C(C=C2)N)N=NS(=O)(=O)O
InChI
InChI=1S/C12H11N3O3S/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14-15-19(16,17)18/h1-8H,13H2,(H,16,17,18)
InChIKey
XBZHUBAJMXGFMK-UHFFFAOYSA-N
Compound name
[2-(4-aminophenyl)phenyl]iminosulfamic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

0
Patents

277.05212 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05940 158.2
[M+Na]+ 300.04134 166.3
[M-H]- 276.04484 166.3
[M+NH4]+ 295.08594 174.0
[M+K]+ 316.01528 162.3
[M+H-H2O]+ 260.04938 150.1
[M+HCOO]- 322.05032 181.3
[M+CH3COO]- 336.06597 202.6
[M+Na-2H]- 298.02679 164.8
[M]+ 277.05157 159.6
[M]- 277.05267 159.6
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

No patent data available for this compound.