CID 698569

6-methyl-2-sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

Structural Information

Molecular Formula
C8H5F3N2S
SMILES
CC1=CC(=C(C(=S)N1)C#N)C(F)(F)F
InChI
InChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
InChIKey
SNXNHTJMLREHDW-UHFFFAOYSA-N
Compound name
6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

218.01256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.01984 141.1
[M+Na]+ 241.00178 153.2
[M-H]- 217.00528 139.5
[M+NH4]+ 236.04638 157.0
[M+K]+ 256.97572 148.9
[M+H-H2O]+ 201.00982 127.0
[M+HCOO]- 263.01076 150.7
[M+CH3COO]- 277.02641 195.8
[M+Na-2H]- 238.98723 142.6
[M]+ 218.01201 133.0
[M]- 218.01311 133.0
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