CID 136146381

125252-54-2

Structural Information

Molecular Formula
C18H14N2O7S
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C18H14N2O7S/c1-27-11-6-7-14(15(9-11)28(24,25)26)19-20-16-12-5-3-2-4-10(12)8-13(17(16)21)18(22)23/h2-9,21H,1H3,(H,22,23)(H,24,25,26)
InChIKey
DHIOYWUBMALYOH-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

402.0522 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.05948 186.5
[M+Na]+ 425.04142 194.1
[M-H]- 401.04492 193.3
[M+NH4]+ 420.08602 197.1
[M+K]+ 441.01536 191.0
[M+H-H2O]+ 385.04946 178.2
[M+HCOO]- 447.05040 203.7
[M+CH3COO]- 461.06605 222.7
[M+Na-2H]- 423.02687 192.0
[M]+ 402.05165 192.6
[M]- 402.05275 192.6
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.