CID 416602

Nsc80166

Structural Information

Molecular Formula
C14H15N3O3S
SMILES
CC1=C(C=CC(=C1)N=NC2=CC=CC=C2)NCS(=O)(=O)O
InChI
InChI=1S/C14H15N3O3S/c1-11-9-13(17-16-12-5-3-2-4-6-12)7-8-14(11)15-10-21(18,19)20/h2-9,15H,10H2,1H3,(H,18,19,20)
InChIKey
UOFIQVXGMCMCSS-UHFFFAOYSA-N
Compound name
(2-methyl-4-phenyldiazenylanilino)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0834 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09068 166.6
[M+Na]+ 328.07262 173.8
[M-H]- 304.07612 174.9
[M+NH4]+ 323.11722 181.5
[M+K]+ 344.04656 169.7
[M+H-H2O]+ 288.08066 158.0
[M+HCOO]- 350.08160 189.7
[M+CH3COO]- 364.09725 209.2
[M+Na-2H]- 326.05807 173.3
[M]+ 305.08285 169.7
[M]- 305.08395 169.7
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.