CID 53870217

3-methyl-4-propyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C6H11N3
SMILES
CCCN1C=NN=C1C
InChI
InChI=1S/C6H11N3/c1-3-4-9-5-7-8-6(9)2/h5H,3-4H2,1-2H3
InChIKey
MIELZMJNYYRADO-UHFFFAOYSA-N
Compound name
3-methyl-4-propyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

125.0953 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.10258 125.1
[M+Na]+ 148.08452 134.8
[M-H]- 124.08802 124.9
[M+NH4]+ 143.12912 145.5
[M+K]+ 164.05846 133.8
[M+H-H2O]+ 108.09256 117.6
[M+HCOO]- 170.09350 147.4
[M+CH3COO]- 184.10915 171.9
[M+Na-2H]- 146.06997 131.7
[M]+ 125.09475 126.6
[M]- 125.09585 126.6
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