CID 18338545

4-methyl-3-(propan-2-yl)-4h-1,2,4-triazole

Structural Information

Molecular Formula
C6H11N3
SMILES
CC(C)C1=NN=CN1C
InChI
InChI=1S/C6H11N3/c1-5(2)6-8-7-4-9(6)3/h4-5H,1-3H3
InChIKey
NEEHZOMPACKFRR-UHFFFAOYSA-N
Compound name
4-methyl-3-propan-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

258
Patents

125.0953 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.102576 125.4
[M+Na]+ 148.084518 134.8
[M-H]- 124.088024 125.4
[M+NH4]+ 143.129123 145.7
[M+K]+ 164.058458 134.2
[M+H-H2O]+ 108.092560 118.1
[M+HCOO]- 170.093501 146.7
[M+CH3COO]- 184.109151 172.7
[M+Na-2H]- 146.069966 130.8
[M]+ 125.09475142 126.2
[M]- 125.09584858 126.2
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