CID 2866058

19849-08-2

Structural Information

Molecular Formula
C15H14F3NO3
SMILES
C1C=CCC(C1C(=O)NC2=CC=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C15H14F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h1-5,8,11-12H,6-7H2,(H,19,20)(H,21,22)
InChIKey
MOQGSCDMYULJCN-UHFFFAOYSA-N
Compound name
6-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

313.0926 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09988 167.1
[M+Na]+ 336.08182 172.3
[M-H]- 312.08532 168.0
[M+NH4]+ 331.12642 180.1
[M+K]+ 352.05576 168.5
[M+H-H2O]+ 296.08986 157.4
[M+HCOO]- 358.09080 182.0
[M+CH3COO]- 372.10645 204.0
[M+Na-2H]- 334.06727 167.9
[M]+ 313.09205 159.5
[M]- 313.09315 159.5
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