CID 4712275

1-(2-chloroethyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C4H6ClN3
SMILES
C1=NN(C=N1)CCCl
InChI
InChI=1S/C4H6ClN3/c5-1-2-8-4-6-3-7-8/h3-4H,1-2H2
InChIKey
UBSIYQGXRKNEJP-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

131.02502 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.032296 122.0
[M+Na]+ 154.014238 132.1
[M-H]- 130.017744 121.3
[M+NH4]+ 149.058843 142.4
[M+K]+ 169.988178 129.8
[M+H-H2O]+ 114.022280 114.6
[M+HCOO]- 176.023221 140.1
[M+CH3COO]- 190.038871 168.7
[M+Na-2H]- 151.999686 129.7
[M]+ 131.02447142 123.8
[M]- 131.02556858 123.8
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