CID 24690931

3-fluoro-4-(1h-1,2,4-triazol-1-ylmethyl)benzonitrile

Structural Information

Molecular Formula
C10H7FN4
SMILES
C1=CC(=C(C=C1C#N)F)CN2C=NC=N2
InChI
InChI=1S/C10H7FN4/c11-10-3-8(4-12)1-2-9(10)5-15-7-13-6-14-15/h1-3,6-7H,5H2
InChIKey
IWTQLSOPBOQQGY-UHFFFAOYSA-N
Compound name
3-fluoro-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

202.06548 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.07276 137.3
[M+Na]+ 225.05470 148.5
[M-H]- 201.05820 137.3
[M+NH4]+ 220.09930 151.8
[M+K]+ 241.02864 143.9
[M+H-H2O]+ 185.06274 120.3
[M+HCOO]- 247.06368 154.7
[M+CH3COO]- 261.07933 148.3
[M+Na-2H]- 223.04015 142.3
[M]+ 202.06493 131.3
[M]- 202.06603 131.3
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

No patent data available for this compound.