CID 136033683

Einecs 265-892-8

Structural Information

Molecular Formula
C23H17N5O11S2
SMILES
CC1=CC(=C(C=C1)O)N=NC2=CC3=C(C(=C(C=C3C=C2)S(=O)(=O)O)N=NC4=C(C(=CC(=C4)S(=O)(=O)O)[N+](=O)[O-])O)O
InChI
InChI=1S/C23H17N5O11S2/c1-11-2-5-19(29)16(6-11)25-24-13-4-3-12-7-20(41(37,38)39)21(22(30)15(12)8-13)27-26-17-9-14(40(34,35)36)10-18(23(17)31)28(32)33/h2-10,29-31H,1H3,(H,34,35,36)(H,37,38,39)
InChIKey
OKBZUJMXURJTNB-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[(2-hydroxy-5-methylphenyl)diazenyl]-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.0366 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.04388 226.8
[M+Na]+ 626.02582 237.6
[M-H]- 602.02932 229.9
[M+NH4]+ 621.07042 233.5
[M+K]+ 641.99976 228.2
[M+H-H2O]+ 586.03386 216.8
[M+HCOO]- 648.03480 235.3
[M+CH3COO]- 662.05045 256.0
[M+Na-2H]- 624.01127 260.3
[M]+ 603.03605 271.3
[M]- 603.03715 271.3
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.