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

10
Patents

270.10382 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.111096 160.7
[M+Na]+ 293.093038 165.8
[M-H]- 269.096544 163.7
[M+NH4]+ 288.137643 176.6
[M+K]+ 309.066978 162.4
[M+H-H2O]+ 253.101080 153.5
[M+HCOO]- 315.102021 179.4
[M+CH3COO]- 329.117671 197.5
[M+Na-2H]- 291.078486 164.7
[M]+ 270.10327142 163.0
[M]- 270.10436858 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