CID 23082031

5-isocyanato-2-(trifluoromethyl)pyridine

Structural Information

Molecular Formula
C7H3F3N2O
SMILES
C1=CC(=NC=C1N=C=O)C(F)(F)F
InChI
InChI=1S/C7H3F3N2O/c8-7(9,10)6-2-1-5(3-11-6)12-4-13/h1-3H
InChIKey
PXRYPNYSTNPZAH-UHFFFAOYSA-N
Compound name
5-isocyanato-2-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

188.01974 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02702 131.7
[M+Na]+ 211.00896 141.8
[M-H]- 187.01246 132.1
[M+NH4]+ 206.05356 150.6
[M+K]+ 226.98290 139.5
[M+H-H2O]+ 171.01700 122.8
[M+HCOO]- 233.01794 154.1
[M+CH3COO]- 247.03359 184.0
[M+Na-2H]- 208.99441 140.1
[M]+ 188.01919 128.8
[M]- 188.02029 128.8
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