CID 53417266

3-(difluoromethyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C3H3F2N3
SMILES
C1=NNC(=N1)C(F)F
InChI
InChI=1S/C3H3F2N3/c4-2(5)3-6-1-7-8-3/h1-2H,(H,6,7,8)
InChIKey
IRWSFBDNSXHTLT-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

119.0295 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.03678 116.7
[M+Na]+ 142.01872 125.9
[M-H]- 118.02222 112.5
[M+NH4]+ 137.06332 135.9
[M+K]+ 157.99266 124.4
[M+H-H2O]+ 102.02676 107.7
[M+HCOO]- 164.02770 135.3
[M+CH3COO]- 178.04335 165.3
[M+Na-2H]- 140.00417 122.7
[M]+ 119.02895 111.9
[M]- 119.03005 111.9
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