CID 62587166

3-(difluoromethyl)-5h,6h,7h,8h-[1,2,4]triazolo[4,3-a]pyrazine

Structural Information

Molecular Formula
C6H8F2N4
SMILES
C1CN2C(=NN=C2C(F)F)CN1
InChI
InChI=1S/C6H8F2N4/c7-5(8)6-11-10-4-3-9-1-2-12(4)6/h5,9H,1-3H2
InChIKey
OPBRLKOINULLLT-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

174.0717 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.07898 134.0
[M+Na]+ 197.06092 142.4
[M-H]- 173.06442 128.9
[M+NH4]+ 192.10552 150.7
[M+K]+ 213.03486 139.3
[M+H-H2O]+ 157.06896 123.9
[M+HCOO]- 219.06990 147.4
[M+CH3COO]- 233.08555 144.7
[M+Na-2H]- 195.04637 138.4
[M]+ 174.07115 127.3
[M]- 174.07225 127.3
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

patents stripe