CID 63383807

3-tert-butyl-5-chloro-4-methyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C7H12ClN3
SMILES
CC(C)(C)C1=NN=C(N1C)Cl
InChI
InChI=1S/C7H12ClN3/c1-7(2,3)5-9-10-6(8)11(5)4/h1-4H3
InChIKey
XWNGBTOVHHLKFM-UHFFFAOYSA-N
Compound name
3-tert-butyl-5-chloro-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

173.07198 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.079256 137.1
[M+Na]+ 196.061198 148.3
[M-H]- 172.064704 137.3
[M+NH4]+ 191.105803 156.8
[M+K]+ 212.035138 145.5
[M+H-H2O]+ 156.069240 130.6
[M+HCOO]- 218.070181 152.6
[M+CH3COO]- 232.085831 179.5
[M+Na-2H]- 194.046646 142.4
[M]+ 173.07143142 140.2
[M]- 173.07252858 140.2
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