CID 113125

Einecs 264-002-5

Structural Information

Molecular Formula
C15H17N3O5S
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)OC)S(=O)(=O)O)OC)N
InChI
InChI=1S/C15H17N3O5S/c1-9-6-11(16)14(23-3)8-12(9)18-17-10-4-5-13(22-2)15(7-10)24(19,20)21/h4-8H,16H2,1-3H3,(H,19,20,21)
InChIKey
IEZSGDNUYFXTGX-UHFFFAOYSA-N
Compound name
5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

351.0889 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09618 178.0
[M+Na]+ 374.07812 186.5
[M-H]- 350.08162 186.4
[M+NH4]+ 369.12272 191.2
[M+K]+ 390.05206 183.5
[M+H-H2O]+ 334.08616 169.2
[M+HCOO]- 396.08710 200.2
[M+CH3COO]- 410.10275 220.1
[M+Na-2H]- 372.06357 181.6
[M]+ 351.08835 184.3
[M]- 351.08945 184.3
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