CID 80711

6362-44-3

Structural Information

Molecular Formula
C24H19N3O8S2
SMILES
CC1=CC(=CC=C1)N=NC2=C(C3=C(C=CC(=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C24H19N3O8S2/c1-14-6-5-9-16(12-14)26-27-22-20(37(33,34)35)13-17-19(36(30,31)32)11-10-18(21(17)23(22)28)25-24(29)15-7-3-2-4-8-15/h2-13,28H,1H3,(H,25,29)(H,30,31,32)(H,33,34,35)
InChIKey
HIXQREOJCLUCDO-UHFFFAOYSA-N
Compound name
4-benzamido-5-hydroxy-6-[(3-methylphenyl)diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

541.06134 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.06862 219.5
[M+Na]+ 564.05056 224.4
[M-H]- 540.05406 227.3
[M+NH4]+ 559.09516 223.2
[M+K]+ 580.02450 219.7
[M+H-H2O]+ 524.05860 209.9
[M+HCOO]- 586.05954 230.1
[M+CH3COO]- 600.07519 248.0
[M+Na-2H]- 562.03601 227.6
[M]+ 541.06079 224.4
[M]- 541.06189 224.4
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

No patent data available for this compound.