CID 28951137

1,4-dimethyl-1h-1,2,3-triazole-5-carbaldehyde

Structural Information

Molecular Formula
C5H7N3O
SMILES
CC1=C(N(N=N1)C)C=O
InChI
InChI=1S/C5H7N3O/c1-4-5(3-9)8(2)7-6-4/h3H,1-2H3
InChIKey
MWPMSUQTEIZTST-UHFFFAOYSA-N
Compound name
3,5-dimethyltriazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

125.058914 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.06619 122.1
[M+Na]+ 148.04813 133.4
[M-H]- 124.05164 122.5
[M+NH4]+ 143.09274 142.7
[M+K]+ 164.02207 132.4
[M+H-H2O]+ 108.05617 115.2
[M+HCOO]- 170.05712 145.2
[M+CH3COO]- 184.07276 171.0
[M+Na-2H]- 146.03358 128.5
[M]+ 125.05837 124.3
[M]- 125.05946 124.3
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

No patent data available for this compound.