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
3
Annotation Hits

0
References

1129
Patents

378.0674 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.07468 183.4
[M+Na]+ 401.05662 193.4
[M-H]- 377.06012 192.5
[M+NH4]+ 396.10122 197.0
[M+K]+ 417.03056 187.7
[M+H-H2O]+ 361.06466 174.8
[M+HCOO]- 423.06560 203.0
[M+CH3COO]- 437.08125 194.6
[M+Na-2H]- 399.04207 193.2
[M]+ 378.06685 188.8
[M]- 378.06795 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