CID 79968

1-naphthalenesulfonic acid, 5-hydroxy-6-(1-naphthalenylazo)-, calcium salt (2:1)

Structural Information

Molecular Formula
C20H14N2O4S
SMILES
C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C4=C(C=C3)C(=CC=C4)S(=O)(=O)O)O
InChI
InChI=1S/C20H14N2O4S/c23-20-16-8-4-10-19(27(24,25)26)15(16)11-12-18(20)22-21-17-9-3-6-13-5-1-2-7-14(13)17/h1-12,23H,(H,24,25,26)
InChIKey
AMEWLVLJCCOGDI-UHFFFAOYSA-N
Compound name
5-hydroxy-6-(naphthalen-1-yldiazenyl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1217
Patents

378.0674 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.074676 183.4
[M+Na]+ 401.056618 193.4
[M-H]- 377.060124 192.5
[M+NH4]+ 396.101223 197.0
[M+K]+ 417.030558 187.7
[M+H-H2O]+ 361.064660 174.8
[M+HCOO]- 423.065601 203.0
[M+CH3COO]- 437.081251 194.6
[M+Na-2H]- 399.042066 193.2
[M]+ 378.06685142 188.8
[M]- 378.06794858 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