CID 3743882

1-chloromethyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C3H4ClN3
SMILES
C1=NN(C=N1)CCl
InChI
InChI=1S/C3H4ClN3/c4-1-7-3-5-2-6-7/h2-3H,1H2
InChIKey
PXNMFQMREJNQQT-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

117.00938 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.01666 117.4
[M+Na]+ 139.99860 127.9
[M-H]- 116.00210 116.8
[M+NH4]+ 135.04320 138.4
[M+K]+ 155.97254 125.9
[M+H-H2O]+ 100.00664 110.2
[M+HCOO]- 162.00758 135.8
[M+CH3COO]- 176.02323 165.7
[M+Na-2H]- 137.98405 125.6
[M]+ 117.00883 118.8
[M]- 117.00993 118.8
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