CID 136056715

Einecs 269-234-0

Structural Information

Molecular Formula
C18H14N4O11S2
SMILES
CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=C(C(=CC(=C3)S(=O)(=O)O)[N+](=O)[O-])O)O
InChI
InChI=1S/C18H14N4O11S2/c1-8(23)19-10-3-2-9-4-15(35(31,32)33)16(17(24)12(9)5-10)21-20-13-6-11(34(28,29)30)7-14(18(13)25)22(26)27/h2-7,24-25H,1H3,(H,19,23)(H,28,29,30)(H,31,32,33)
InChIKey
WAOAJGAUSBHVQB-UHFFFAOYSA-N
Compound name
6-acetamido-4-hydroxy-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

526.0101 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.01738 202.6
[M+Na]+ 548.99932 208.9
[M+NH4]+ 544.04392 203.0
[M+K]+ 564.97326 208.9
[M-H]- 525.00282 202.7
[M+Na-2H]- 546.98477 205.7
[M]+ 526.00955 203.5
[M]- 526.01065 203.5
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.