CID 80682

6358-40-3

Structural Information

Molecular Formula
C18H14N2O6S
SMILES
CC1=C(C=C(C=C1)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C18H14N2O6S/c1-10-6-7-12(9-15(10)27(24,25)26)19-20-16-13-5-3-2-4-11(13)8-14(17(16)21)18(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25,26)
InChIKey
ZGDOXNSJDDJHRV-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(4-methyl-3-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

386.05725 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.06453 184.1
[M+Na]+ 409.04647 192.1
[M-H]- 385.04997 190.9
[M+NH4]+ 404.09107 195.5
[M+K]+ 425.02041 188.1
[M+H-H2O]+ 369.05451 176.1
[M+HCOO]- 431.05545 201.1
[M+CH3COO]- 445.07110 220.3
[M+Na-2H]- 407.03192 189.1
[M]+ 386.05670 188.8
[M]- 386.05780 188.8
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