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]+ 203.072756 137.3
[M+Na]+ 225.054698 148.5
[M-H]- 201.058204 137.3
[M+NH4]+ 220.099303 151.8
[M+K]+ 241.028638 143.9
[M+H-H2O]+ 185.062740 120.3
[M+HCOO]- 247.063681 154.7
[M+CH3COO]- 261.079331 148.3
[M+Na-2H]- 223.040146 142.3
[M]+ 202.06493142 131.3
[M]- 202.06602858 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.