CID 270951

1-butyl-3-(p-tolyl)urea

Structural Information

Molecular Formula
C12H18N2O
SMILES
CCCCNC(=O)NC1=CC=C(C=C1)C
InChI
InChI=1S/C12H18N2O/c1-3-4-9-13-12(15)14-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
InChIKey
JFYNDZSUPRRXEA-UHFFFAOYSA-N
Compound name
1-butyl-3-(4-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

206.1419 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.14918 148.5
[M+Na]+ 229.13112 153.9
[M-H]- 205.13462 151.9
[M+NH4]+ 224.17572 167.0
[M+K]+ 245.10506 151.6
[M+H-H2O]+ 189.13916 141.7
[M+HCOO]- 251.14010 173.5
[M+CH3COO]- 265.15575 192.0
[M+Na-2H]- 227.11657 153.6
[M]+ 206.14135 148.2
[M]- 206.14245 148.2
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