CID 74327

1694-06-0

Structural Information

Molecular Formula
C8H10N2O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N
InChI
InChI=1S/C8H10N2O3S/c1-6-2-4-7(5-3-6)14(12,13)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
InChIKey
RUTYWCZSEBLPAK-UHFFFAOYSA-N
Compound name
(4-methylphenyl)sulfonylurea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

559
Patents

214.04121 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.048486 142.9
[M+Na]+ 237.030428 150.6
[M-H]- 213.033934 146.5
[M+NH4]+ 232.075033 161.1
[M+K]+ 253.004368 147.8
[M+H-H2O]+ 197.038470 136.8
[M+HCOO]- 259.039411 162.3
[M+CH3COO]- 273.055061 186.7
[M+Na-2H]- 235.015876 147.1
[M]+ 214.04066142 143.3
[M]- 214.04175858 143.3
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