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]+ 174.07926 137.1
[M+Na]+ 196.06120 148.3
[M-H]- 172.06470 137.3
[M+NH4]+ 191.10580 156.8
[M+K]+ 212.03514 145.5
[M+H-H2O]+ 156.06924 130.6
[M+HCOO]- 218.07018 152.6
[M+CH3COO]- 232.08583 179.5
[M+Na-2H]- 194.04665 142.4
[M]+ 173.07143 140.2
[M]- 173.07253 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