CID 79947

Benzenesulfonic acid, 4-[(2-hydroxy-1-naphthalenyl)azo]-2-methyl-, barium salt (2:1)

Structural Information

Molecular Formula
C17H14N2O4S
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C=CC3=CC=CC=C32)O)S(=O)(=O)O
InChI
InChI=1S/C17H14N2O4S/c1-11-10-13(7-9-16(11)24(21,22)23)18-19-17-14-5-3-2-4-12(14)6-8-15(17)20/h2-10,20H,1H3,(H,21,22,23)
InChIKey
CVHRCIIWBOITNQ-UHFFFAOYSA-N
Compound name
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

107
Patents

342.0674 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07468 175.1
[M+Na]+ 365.05662 184.2
[M-H]- 341.06012 183.4
[M+NH4]+ 360.10122 189.4
[M+K]+ 381.03056 179.4
[M+H-H2O]+ 325.06466 167.1
[M+HCOO]- 387.06560 194.7
[M+CH3COO]- 401.08125 213.2
[M+Na-2H]- 363.04207 182.0
[M]+ 342.06685 179.4
[M]- 342.06795 179.4
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