CID 106115

67906-57-4

Structural Information

Molecular Formula
C18H12Cl2N2O6S
SMILES
CC1=C(C=C(C(=C1Cl)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C18H12Cl2N2O6S/c1-8-12(19)7-13(29(26,27)28)16(14(8)20)22-21-15-10-5-3-2-4-9(10)6-11(17(15)23)18(24)25/h2-7,23H,1H3,(H,24,25)(H,26,27,28)
InChIKey
OOMMMPLPKGAEOD-UHFFFAOYSA-N
Compound name
4-[(2,4-dichloro-3-methyl-6-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.9793 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.98658 194.2
[M+Na]+ 476.96852 204.7
[M-H]- 452.97202 201.5
[M+NH4]+ 472.01312 205.2
[M+K]+ 492.94246 199.2
[M+H-H2O]+ 436.97656 189.1
[M+HCOO]- 498.97750 202.1
[M+CH3COO]- 512.99315 230.3
[M+Na-2H]- 474.95397 197.3
[M]+ 453.97875 203.7
[M]- 453.97985 203.7
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.