CID 91640912

5-chloro-1-(methoxymethyl)-3-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C5H8ClN3O
SMILES
CC1=NN(C(=N1)Cl)COC
InChI
InChI=1S/C5H8ClN3O/c1-4-7-5(6)9(8-4)3-10-2/h3H2,1-2H3
InChIKey
GFKPSDNOKIMTDK-UHFFFAOYSA-N
Compound name
5-chloro-1-(methoxymethyl)-3-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.03558 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.04286 129.1
[M+Na]+ 184.02480 140.6
[M-H]- 160.02830 129.1
[M+NH4]+ 179.06940 149.0
[M+K]+ 199.99874 138.4
[M+H-H2O]+ 144.03284 122.2
[M+HCOO]- 206.03378 147.1
[M+CH3COO]- 220.04943 175.8
[M+Na-2H]- 182.01025 134.9
[M]+ 161.03503 133.5
[M]- 161.03613 133.5
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.