CID 3045348

Urea, 1-butyl-3-(p-tolylthio)-

Structural Information

Molecular Formula
C12H18N2OS
SMILES
CCCCNC(=O)NSC1=CC=C(C=C1)C
InChI
InChI=1S/C12H18N2OS/c1-3-4-9-13-12(15)14-16-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
InChIKey
JJXNNIFSJMIJTC-UHFFFAOYSA-N
Compound name
1-butyl-3-(4-methylphenyl)sulfanylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

238.11398 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12126 154.2
[M+Na]+ 261.10320 159.6
[M-H]- 237.10670 157.4
[M+NH4]+ 256.14780 171.9
[M+K]+ 277.07714 156.0
[M+H-H2O]+ 221.11124 147.1
[M+HCOO]- 283.11218 173.7
[M+CH3COO]- 297.12783 195.7
[M+Na-2H]- 259.08865 156.5
[M]+ 238.11343 156.0
[M]- 238.11453 156.0
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