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]+ 158.04796 136.5
[M+Na]+ 180.02990 149.2
[M-H]- 156.03340 140.1
[M+NH4]+ 175.07450 151.4
[M+K]+ 196.00384 144.4
[M+H-H2O]+ 140.03794 128.5
[M+HCOO]- 202.03888 154.4
[M+CH3COO]- 216.05453 149.8
[M+Na-2H]- 178.01535 141.2
[M]+ 157.04013 140.4
[M]- 157.04123 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.