CID 106349

1-naphthalenesulfonic acid, 5-hydroxy-4-(phenylamino)-

Structural Information

Molecular Formula
C16H13NO4S
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=CC=C3O
InChI
InChI=1S/C16H13NO4S/c18-14-8-4-7-12-15(22(19,20)21)10-9-13(16(12)14)17-11-5-2-1-3-6-11/h1-10,17-18H,(H,19,20,21)
InChIKey
JJOWOYSYGITZPN-UHFFFAOYSA-N
Compound name
4-anilino-5-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

315.05652 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06380 167.2
[M+Na]+ 338.04574 175.7
[M-H]- 314.04924 172.6
[M+NH4]+ 333.09034 181.4
[M+K]+ 354.01968 169.9
[M+H-H2O]+ 298.05378 160.3
[M+HCOO]- 360.05472 183.1
[M+CH3COO]- 374.07037 200.6
[M+Na-2H]- 336.03119 173.8
[M]+ 315.05597 168.7
[M]- 315.05707 168.7
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

patents stripe