CID 135454915

Einecs 277-839-6

Structural Information

Molecular Formula
C16H11N3O7S
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)O
InChI
InChI=1S/C16H11N3O7S/c20-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(19(22)23)8-14(16(12)21)27(24,25)26/h1-8,20-21H,(H,24,25,26)
InChIKey
DGHYCCNYKZSGDB-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

195
Patents

389.03177 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.03905 178.7
[M+Na]+ 412.02099 184.9
[M-H]- 388.02449 185.4
[M+NH4]+ 407.06559 188.6
[M+K]+ 427.99493 176.9
[M+H-H2O]+ 372.02903 174.6
[M+HCOO]- 434.02997 197.6
[M+CH3COO]- 448.04562 212.5
[M+Na-2H]- 410.00644 188.6
[M]+ 389.03122 180.3
[M]- 389.03232 180.3
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

patents stripe