CID 162930

61013-97-6

Structural Information

Molecular Formula
C23H17N3O8S2
SMILES
C1=CC=C2C(=C1)C=C(C(=C2N=NC3=CC=CC=C3S(=O)(=O)O)O)C(=O)NC4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C23H17N3O8S2/c27-22-18(23(28)24-15-9-11-16(12-10-15)35(29,30)31)13-14-5-1-2-6-17(14)21(22)26-25-19-7-3-4-8-20(19)36(32,33)34/h1-13,27H,(H,24,28)(H,29,30,31)(H,32,33,34)
InChIKey
RTIKVGVUTFXRLV-UHFFFAOYSA-N
Compound name
2-[[2-hydroxy-3-[(4-sulfophenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

527.0457 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.05298 214.9
[M+Na]+ 550.03492 219.6
[M-H]- 526.03842 222.6
[M+NH4]+ 545.07952 218.9
[M+K]+ 566.00886 214.9
[M+H-H2O]+ 510.04296 205.4
[M+HCOO]- 572.04390 226.0
[M+CH3COO]- 586.05955 243.9
[M+Na-2H]- 548.02037 224.1
[M]+ 527.04515 219.1
[M]- 527.04625 219.1
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.