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 203.1
[M+Na]+ 548.99932 204.6
[M-H]- 525.00282 206.3
[M+NH4]+ 544.04392 205.1
[M+K]+ 564.97326 197.4
[M+H-H2O]+ 509.00736 198.3
[M+HCOO]- 571.00830 212.9
[M+CH3COO]- 585.02395 236.1
[M+Na-2H]- 546.98477 215.6
[M]+ 526.00955 205.1
[M]- 526.01065 205.1
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.