CID 143390

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

Structural Information

Molecular Formula
C4H6ClN3
SMILES
CC1=NN=C(N1C)Cl
InChI
InChI=1S/C4H6ClN3/c1-3-6-7-4(5)8(3)2/h1-2H3
InChIKey
XLLUXOSXUKREQQ-UHFFFAOYSA-N
Compound name
3-chloro-4,5-dimethyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

131.02502 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.03230 121.8
[M+Na]+ 154.01424 133.8
[M-H]- 130.01774 121.9
[M+NH4]+ 149.05884 142.9
[M+K]+ 169.98818 131.3
[M+H-H2O]+ 114.02228 115.2
[M+HCOO]- 176.02322 139.9
[M+CH3COO]- 190.03887 170.9
[M+Na-2H]- 151.99969 128.1
[M]+ 131.02447 124.3
[M]- 131.02557 124.3
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