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

2
Patents

131.02502 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.032296 121.8
[M+Na]+ 154.014238 133.8
[M-H]- 130.017744 121.9
[M+NH4]+ 149.058843 142.9
[M+K]+ 169.988178 131.3
[M+H-H2O]+ 114.022280 115.2
[M+HCOO]- 176.023221 139.9
[M+CH3COO]- 190.038871 170.9
[M+Na-2H]- 151.999686 128.1
[M]+ 131.02447142 124.3
[M]- 131.02556858 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