CID 93931

2-naphthalenecarboxylic acid, 4-((4-chloro-5-ethyl-2-sulfophenyl)azo)-3-hydroxy-, calcium salt (1:1)

Structural Information

Molecular Formula
C19H15ClN2O6S
SMILES
CCC1=CC(=C(C=C1Cl)S(=O)(=O)O)N=NC2=C(C=C(C3=CC=CC=C32)C(=O)O)O
InChI
InChI=1S/C19H15ClN2O6S/c1-2-10-7-15(17(9-14(10)20)29(26,27)28)21-22-18-12-6-4-3-5-11(12)13(19(24)25)8-16(18)23/h3-9,23H,2H2,1H3,(H,24,25)(H,26,27,28)
InChIKey
OLZDLIQRGIBZAP-UHFFFAOYSA-N
Compound name
4-[(4-chloro-5-ethyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

434.03394 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.04122 194.1
[M+Na]+ 457.02316 203.1
[M-H]- 433.02666 201.2
[M+NH4]+ 452.06776 204.9
[M+K]+ 472.99710 197.9
[M+H-H2O]+ 417.03120 187.3
[M+HCOO]- 479.03214 206.4
[M+CH3COO]- 493.04779 228.0
[M+Na-2H]- 455.00861 197.8
[M]+ 434.03339 202.0
[M]- 434.03449 202.0
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.