CID 544840

56804-98-9

Structural Information

Molecular Formula
C4H5N3O
SMILES
CC1=NC(=NN1)C=O
InChI
InChI=1S/C4H5N3O/c1-3-5-4(2-8)7-6-3/h2H,1H3,(H,5,6,7)
InChIKey
TXNWXXKJPZYOKA-UHFFFAOYSA-N
Compound name
5-methyl-1H-1,2,4-triazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
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 118.9
[M+Na]+ 134.03248 129.3
[M-H]- 110.03598 117.7
[M+NH4]+ 129.07708 139.0
[M+K]+ 150.00642 127.6
[M+H-H2O]+ 94.040520 112.0
[M+HCOO]- 156.04146 140.8
[M+CH3COO]- 170.05711 164.2
[M+Na-2H]- 132.01793 126.0
[M]+ 111.04271 118.5
[M]- 111.04381 118.5
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