CID 416603

Nsc80172

Structural Information

Molecular Formula
C14H15N3O4S
SMILES
COC1=C(C=CC(=C1)N=NC2=CC=CC=C2)NCS(=O)(=O)O
InChI
InChI=1S/C14H15N3O4S/c1-21-14-9-12(17-16-11-5-3-2-4-6-11)7-8-13(14)15-10-22(18,19)20/h2-9,15H,10H2,1H3,(H,18,19,20)
InChIKey
DSGHGYUDWBBPRC-UHFFFAOYSA-N
Compound name
(2-methoxy-4-phenyldiazenylanilino)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.07834 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08562 169.4
[M+Na]+ 344.06756 176.3
[M-H]- 320.07106 177.6
[M+NH4]+ 339.11216 183.5
[M+K]+ 360.04150 172.9
[M+H-H2O]+ 304.07560 160.6
[M+HCOO]- 366.07654 192.7
[M+CH3COO]- 380.09219 211.4
[M+Na-2H]- 342.05301 176.4
[M]+ 321.07779 173.8
[M]- 321.07889 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.