CID 54684599

Laflunimus

Structural Information

Molecular Formula
C15H13F3N2O2
SMILES
CC1=C(C=CC(=C1)NC(=O)/C(=C(/C2CC2)\O)/C#N)C(F)(F)F
InChI
InChI=1S/C15H13F3N2O2/c1-8-6-10(4-5-12(8)15(16,17)18)20-14(22)11(7-19)13(21)9-2-3-9/h4-6,9,21H,2-3H2,1H3,(H,20,22)/b13-11-
InChIKey
GDHFOVCRYCPOTK-QBFSEMIESA-N
Compound name
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-[3-methyl-4-(trifluoromethyl)phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

775
Patents

310.09293 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10021 158.9
[M+Na]+ 333.08215 172.0
[M-H]- 309.08565 162.2
[M+NH4]+ 328.12675 168.6
[M+K]+ 349.05609 164.0
[M+H-H2O]+ 293.09019 146.8
[M+HCOO]- 355.09113 173.8
[M+CH3COO]- 369.10678 216.8
[M+Na-2H]- 331.06760 160.5
[M]+ 310.09238 152.9
[M]- 310.09348 152.9
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