CID 12536409

13600-48-1

Structural Information

Molecular Formula
C8H4ClF3N2
SMILES
CC1=CC(=C(C(=N1)Cl)C#N)C(F)(F)F
InChI
InChI=1S/C8H4ClF3N2/c1-4-2-6(8(10,11)12)5(3-13)7(9)14-4/h2H,1H3
InChIKey
LNJOJFNFYGSCCR-UHFFFAOYSA-N
Compound name
2-chloro-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

220.00151 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.00879 135.6
[M+Na]+ 242.99073 148.6
[M-H]- 218.99423 134.5
[M+NH4]+ 238.03533 152.2
[M+K]+ 258.96467 143.9
[M+H-H2O]+ 202.99877 121.8
[M+HCOO]- 264.99971 147.2
[M+CH3COO]- 279.01536 198.9
[M+Na-2H]- 240.97618 140.5
[M]+ 220.00096 129.4
[M]- 220.00206 129.4
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