CID 109073

Dtxsid90886431

Structural Information

Molecular Formula
C14H13N4O4S
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=CC=C2)S(=O)(=O)O)OC)[N+]#N
InChI
InChI=1S/C14H12N4O4S/c1-9-6-13(16-15)14(22-2)8-12(9)18-17-10-4-3-5-11(7-10)23(19,20)21/h3-8H,1-2H3/p+1
InChIKey
HYLVOMPFLVGUCF-UHFFFAOYSA-O
Compound name
2-methoxy-5-methyl-4-[(3-sulfophenyl)diazenyl]benzenediazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.06577 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07305 184.8
[M+Na]+ 356.05499 194.8
[M-H]- 332.05849 193.5
[M+NH4]+ 351.09959 197.3
[M+K]+ 372.02893 187.1
[M+H-H2O]+ 316.06303 172.0
[M+HCOO]- 378.06397 204.3
[M+CH3COO]- 392.07962 219.3
[M+Na-2H]- 354.04044 191.0
[M]+ 333.06522 183.8
[M]- 333.06632 183.8
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.