CID 171771

Einecs 266-245-2

Structural Information

Molecular Formula
C18H14N4O5S
SMILES
C1=CC=C(C(=C1)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H14N4O5S/c23-22(24)18-4-2-1-3-17(18)19-13-5-7-14(8-6-13)20-21-15-9-11-16(12-10-15)28(25,26)27/h1-12,19H,(H,25,26,27)
InChIKey
LEZDLSPSOKCTBI-UHFFFAOYSA-N
Compound name
4-[[4-(2-nitroanilino)phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

398.06848 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07576 183.9
[M+Na]+ 421.05770 196.5
[M+NH4]+ 416.10230 189.9
[M+K]+ 437.03164 191.3
[M-H]- 397.06120 191.6
[M+Na-2H]- 419.04315 194.6
[M]+ 398.06793 188.1
[M]- 398.06903 188.1
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.