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]+ 322.085616 169.4
[M+Na]+ 344.067558 176.3
[M-H]- 320.071064 177.6
[M+NH4]+ 339.112163 183.5
[M+K]+ 360.041498 172.9
[M+H-H2O]+ 304.075600 160.6
[M+HCOO]- 366.076541 192.7
[M+CH3COO]- 380.092191 211.4
[M+Na-2H]- 342.053006 176.4
[M]+ 321.07779142 173.8
[M]- 321.07888858 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.