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

12
Patents

260.11365 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12093 156.5
[M+Na]+ 283.10287 162.6
[M-H]- 259.10637 155.9
[M+NH4]+ 278.14747 172.7
[M+K]+ 299.07681 159.3
[M+H-H2O]+ 243.11091 147.3
[M+HCOO]- 305.11185 176.7
[M+CH3COO]- 319.12750 199.9
[M+Na-2H]- 281.08832 160.5
[M]+ 260.11310 152.1
[M]- 260.11420 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