CID 13624278

1-methyl-1h-1,2,4-triazole-5-carbaldehyde

Structural Information

Molecular Formula
C4H5N3O
SMILES
CN1C(=NC=N1)C=O
InChI
InChI=1S/C4H5N3O/c1-7-4(2-8)5-3-6-7/h2-3H,1H3
InChIKey
OJBNZAZUTPLWDT-UHFFFAOYSA-N
Compound name
2-methyl-1,2,4-triazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

111.04326 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.05054 117.8
[M+Na]+ 134.03248 128.6
[M-H]- 110.03598 118.0
[M+NH4]+ 129.07708 138.6
[M+K]+ 150.00642 127.9
[M+H-H2O]+ 94.040520 110.7
[M+HCOO]- 156.04146 141.2
[M+CH3COO]- 170.05711 166.9
[M+Na-2H]- 132.01793 125.4
[M]+ 111.04271 119.3
[M]- 111.04381 119.3
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