CID 4314590

3-{bicyclo[2.2.1]heptan-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

Structural Information

Molecular Formula
C15H17F3N2O
SMILES
C1CC2CC1CC2NC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C15H17F3N2O/c16-15(17,18)11-2-1-3-12(8-11)19-14(21)20-13-7-9-4-5-10(13)6-9/h1-3,8-10,13H,4-7H2,(H2,19,20,21)
InChIKey
PKPQTBHUGPSIHX-UHFFFAOYSA-N
Compound name
1-(2-bicyclo[2.2.1]heptanyl)-3-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1293 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13658 164.8
[M+Na]+ 321.11852 170.1
[M-H]- 297.12202 166.8
[M+NH4]+ 316.16312 184.4
[M+K]+ 337.09246 165.9
[M+H-H2O]+ 281.12656 156.7
[M+HCOO]- 343.12750 182.4
[M+CH3COO]- 357.14315 205.6
[M+Na-2H]- 319.10397 166.1
[M]+ 298.12875 157.9
[M]- 298.12985 157.9
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

No patent data available for this compound.