CID 367471

101289-36-5

Structural Information

Molecular Formula
C16H18N2O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCC2=CC=CC=C2
InChI
InChI=1S/C16H18N2O3S/c1-13-7-9-15(10-8-13)22(20,21)18-16(19)17-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,17,18,19)
InChIKey
CZHCDTXIWCBSSU-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

318.10382 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11110 172.4
[M+Na]+ 341.09304 178.1
[M-H]- 317.09654 178.8
[M+NH4]+ 336.13764 186.2
[M+K]+ 357.06698 173.4
[M+H-H2O]+ 301.10108 164.2
[M+HCOO]- 363.10202 191.5
[M+CH3COO]- 377.11767 206.6
[M+Na-2H]- 339.07849 176.7
[M]+ 318.10327 174.1
[M]- 318.10437 174.1
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