CID 22139674

31708-25-5

Structural Information

Molecular Formula
C3H3N3O
SMILES
C1=NNC(=N1)C=O
InChI
InChI=1S/C3H3N3O/c7-1-3-4-2-5-6-3/h1-2H,(H,4,5,6)
InChIKey
RFMOYZFGGVGWRW-UHFFFAOYSA-N
Compound name
1H-1,2,4-triazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

626
Patents

97.02761 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.034886 114.5
[M+Na]+ 120.01683 124.2
[M-H]- 96.020334 113.0
[M+NH4]+ 115.06143 134.7
[M+K]+ 135.99077 123.0
[M+H-H2O]+ 80.024870 107.4
[M+HCOO]- 142.02581 136.7
[M+CH3COO]- 156.04146 160.1
[M+Na-2H]- 118.00228 122.8
[M]+ 97.027061 113.2
[M]- 97.028159 113.2
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