CID 49651905

3-chloro-5-ethyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C4H6ClN3
SMILES
CCC1=NC(=NN1)Cl
InChI
InChI=1S/C4H6ClN3/c1-2-3-6-4(5)8-7-3/h2H2,1H3,(H,6,7,8)
InChIKey
YUBDSCDHVGFJOY-UHFFFAOYSA-N
Compound name
3-chloro-5-ethyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

131.02502 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.03230 122.3
[M+Na]+ 154.01424 135.1
[M+NH4]+ 149.05884 130.4
[M+K]+ 169.98818 130.9
[M-H]- 130.01774 121.8
[M+Na-2H]- 151.99969 128.4
[M]+ 131.02447 124.1
[M]- 131.02557 124.1
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

patents stripe