CID 2782992

22123-19-9

Structural Information

Molecular Formula
C7H6F3NO
SMILES
CC1=CC(=CC(=O)N1)C(F)(F)F
InChI
InChI=1S/C7H6F3NO/c1-4-2-5(7(8,9)10)3-6(12)11-4/h2-3H,1H3,(H,11,12)
InChIKey
CDRMKCNOGIBXOG-UHFFFAOYSA-N
Compound name
6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

177.04015 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04743 129.7
[M+Na]+ 200.02937 140.4
[M-H]- 176.03287 127.6
[M+NH4]+ 195.07397 148.4
[M+K]+ 216.00331 136.9
[M+H-H2O]+ 160.03741 121.9
[M+HCOO]- 222.03835 147.7
[M+CH3COO]- 236.05400 176.7
[M+Na-2H]- 198.01482 136.0
[M]+ 177.03960 124.9
[M]- 177.04070 124.9
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