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

237
Patents

125.0953 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.10258 125.4
[M+Na]+ 148.08452 134.8
[M-H]- 124.08802 125.4
[M+NH4]+ 143.12912 145.7
[M+K]+ 164.05846 134.2
[M+H-H2O]+ 108.09256 118.1
[M+HCOO]- 170.09350 146.7
[M+CH3COO]- 184.10915 172.7
[M+Na-2H]- 146.06997 130.8
[M]+ 125.09475 126.2
[M]- 125.09585 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