CID 110172

Einecs 255-151-7

Structural Information

Molecular Formula
C14H15N3O4S
SMILES
CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)OC)N
InChI
InChI=1S/C14H15N3O4S/c1-9-7-12(15)14(21-2)8-13(9)17-16-10-3-5-11(6-4-10)22(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)
InChIKey
RFHAPRIQUZZKDJ-UHFFFAOYSA-N
Compound name
4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

321.07834 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08562 170.6
[M+Na]+ 344.06756 179.1
[M-H]- 320.07106 179.0
[M+NH4]+ 339.11216 185.0
[M+K]+ 360.04150 175.5
[M+H-H2O]+ 304.07560 162.2
[M+HCOO]- 366.07654 193.1
[M+CH3COO]- 380.09219 213.5
[M+Na-2H]- 342.05301 175.1
[M]+ 321.07779 174.8
[M]- 321.07889 174.8
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

patents stripe