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
1
Annotation Hits

0
References

7
Patents

406.09872 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.10600 190.4
[M+Na]+ 429.08794 197.3
[M-H]- 405.09144 198.3
[M+NH4]+ 424.13254 200.0
[M+K]+ 445.06188 190.4
[M+H-H2O]+ 389.09598 181.4
[M+HCOO]- 451.09692 206.4
[M+CH3COO]- 465.11257 199.2
[M+Na-2H]- 427.07339 197.1
[M]+ 406.09817 191.0
[M]- 406.09927 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