CID 63384788

3-chloro-4-cyclopropyl-5-methyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C6H8ClN3
SMILES
CC1=NN=C(N1C2CC2)Cl
InChI
InChI=1S/C6H8ClN3/c1-4-8-9-6(7)10(4)5-2-3-5/h5H,2-3H2,1H3
InChIKey
ODNDLPPOVASNOB-UHFFFAOYSA-N
Compound name
3-chloro-4-cyclopropyl-5-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.04068 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.047956 136.5
[M+Na]+ 180.029898 149.2
[M-H]- 156.033404 140.1
[M+NH4]+ 175.074503 151.4
[M+K]+ 196.003838 144.4
[M+H-H2O]+ 140.037940 128.5
[M+HCOO]- 202.038881 154.4
[M+CH3COO]- 216.054531 149.8
[M+Na-2H]- 178.015346 141.2
[M]+ 157.04013142 140.4
[M]- 157.04122858 140.4
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

No patent data available for this compound.