CID 15707895

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

Structural Information

Molecular Formula
C4H5N3O
SMILES
CN1C=NN=C1C=O
InChI
InChI=1S/C4H5N3O/c1-7-3-5-6-4(7)2-8/h2-3H,1H3
InChIKey
YWHCWSOBIXRMBY-UHFFFAOYSA-N
Compound name
4-methyl-1,2,4-triazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

111.04326 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.050536 117.8
[M+Na]+ 134.032478 128.6
[M-H]- 110.035984 118.0
[M+NH4]+ 129.077083 138.6
[M+K]+ 150.006418 127.9
[M+H-H2O]+ 94.040520 110.7
[M+HCOO]- 156.041461 141.2
[M+CH3COO]- 170.057111 166.9
[M+Na-2H]- 132.017926 125.4
[M]+ 111.04271142 119.3
[M]- 111.04380858 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

No literature data available for this compound.

Patent stripe

patents stripe