CID 305560

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

Structural Information

Molecular Formula
C3H5N3
SMILES
CC1=NC=NN1
InChI
InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
InChIKey
PZKFSRWSQOQYNR-UHFFFAOYSA-N
Compound name
5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8129
Patents

83.04835 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.055626 112.6
[M+Na]+ 106.037568 122.1
[M-H]- 82.041074 111.1
[M+NH4]+ 101.082173 133.5
[M+K]+ 122.011508 121.0
[M+H-H2O]+ 66.045610 105.6
[M+HCOO]- 128.046551 134.3
[M+CH3COO]- 142.062201 159.1
[M+Na-2H]- 104.023016 120.9
[M]+ 83.04780142 110.6
[M]- 83.04889858 110.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe