CID 16012

C.i. acid orange 12

Structural Information

Molecular Formula
C16H12N2O4S
SMILES
C1=CC=C(C=C1)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O
InChI
InChI=1S/C16H12N2O4S/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12/h1-10,19H,(H,20,21,22)
InChIKey
GTRGJJDVSJFNTE-UHFFFAOYSA-N
Compound name
6-hydroxy-5-phenyldiazenylnaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

3713
Patents

328.0518 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05908 170.3
[M+Na]+ 351.04102 179.1
[M-H]- 327.04452 178.4
[M+NH4]+ 346.08562 184.9
[M+K]+ 367.01496 174.4
[M+H-H2O]+ 311.04906 162.4
[M+HCOO]- 373.05000 190.3
[M+CH3COO]- 387.06565 209.0
[M+Na-2H]- 349.02647 178.3
[M]+ 328.05125 173.8
[M]- 328.05235 173.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe