CID 66506

82-31-5

Structural Information

Molecular Formula
C22H18N2O4S
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)O)C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C22H18N2O4S/c25-17-11-9-16(10-12-17)23-19-13-14-20(24-15-5-2-1-3-6-15)22-18(19)7-4-8-21(22)29(26,27)28/h1-14,23-25H,(H,26,27,28)
InChIKey
HDHZOKVESWSUET-UHFFFAOYSA-N
Compound name
8-anilino-5-(4-hydroxyanilino)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

406.09872 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.105996 190.4
[M+Na]+ 429.087938 197.3
[M-H]- 405.091444 198.3
[M+NH4]+ 424.132543 200.0
[M+K]+ 445.061878 190.4
[M+H-H2O]+ 389.095980 181.4
[M+HCOO]- 451.096921 206.4
[M+CH3COO]- 465.112571 199.2
[M+Na-2H]- 427.073386 197.1
[M]+ 406.09817142 191.0
[M]- 406.09926858 191.0
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

patents stripe