CID 266466

1-butyl-3-[3-(trifluoromethyl)phenyl]urea

Structural Information

Molecular Formula
C12H15F3N2O
SMILES
CCCCNC(=O)NC1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1S/C12H15F3N2O/c1-2-3-7-16-11(18)17-10-6-4-5-9(8-10)12(13,14)15/h4-6,8H,2-3,7H2,1H3,(H2,16,17,18)
InChIKey
IGLSTRKWAFZALR-UHFFFAOYSA-N
Compound name
1-butyl-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

260.11365 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.120926 156.5
[M+Na]+ 283.102868 162.6
[M-H]- 259.106374 155.9
[M+NH4]+ 278.147473 172.7
[M+K]+ 299.076808 159.3
[M+H-H2O]+ 243.110910 147.3
[M+HCOO]- 305.111851 176.7
[M+CH3COO]- 319.127501 199.9
[M+Na-2H]- 281.088316 160.5
[M]+ 260.11310142 152.1
[M]- 260.11419858 152.1
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