CID 234307

1-benzylsulfonyl-3-butylurea

Structural Information

Molecular Formula
C12H18N2O3S
SMILES
CCCCNC(=O)NS(=O)(=O)CC1=CC=CC=C1
InChI
InChI=1S/C12H18N2O3S/c1-2-3-9-13-12(15)14-18(16,17)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H2,13,14,15)
InChIKey
BBFCVFYDYALSMF-UHFFFAOYSA-N
Compound name
1-benzylsulfonyl-3-butylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

270.10382 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11110 160.7
[M+Na]+ 293.09304 165.8
[M-H]- 269.09654 163.7
[M+NH4]+ 288.13764 176.6
[M+K]+ 309.06698 162.4
[M+H-H2O]+ 253.10108 153.5
[M+HCOO]- 315.10202 179.4
[M+CH3COO]- 329.11767 197.5
[M+Na-2H]- 291.07849 164.7
[M]+ 270.10327 163.0
[M]- 270.10437 163.0
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

patents stripe