CID 96940

1-butyl-3-phenylurea

Structural Information

Molecular Formula
C11H16N2O
SMILES
CCCCNC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C11H16N2O/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,12,13,14)
InChIKey
DOUCJWNVCGEZRR-UHFFFAOYSA-N
Compound name
1-butyl-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

192.12627 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.13355 143.9
[M+Na]+ 215.11549 148.8
[M-H]- 191.11899 147.1
[M+NH4]+ 210.16009 162.7
[M+K]+ 231.08943 146.7
[M+H-H2O]+ 175.12353 137.1
[M+HCOO]- 237.12447 169.3
[M+CH3COO]- 251.14012 187.8
[M+Na-2H]- 213.10094 150.3
[M]+ 192.12572 142.9
[M]- 192.12682 142.9
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