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

8
Patents

321.07834 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.085616 170.6
[M+Na]+ 344.067558 179.1
[M-H]- 320.071064 179.0
[M+NH4]+ 339.112163 185.0
[M+K]+ 360.041498 175.5
[M+H-H2O]+ 304.075600 162.2
[M+HCOO]- 366.076541 193.1
[M+CH3COO]- 380.092191 213.5
[M+Na-2H]- 342.053006 175.1
[M]+ 321.07779142 174.8
[M]- 321.07888858 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