CID 72206902

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

Structural Information

Molecular Formula
C6H9N3O
SMILES
CCCN1C(=NC=N1)C=O
InChI
InChI=1S/C6H9N3O/c1-2-3-9-6(4-10)7-5-8-9/h4-5H,2-3H2,1H3
InChIKey
JAZSELZAGUGQPR-UHFFFAOYSA-N
Compound name
2-propyl-1,2,4-triazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

139.07455 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.081826 127.0
[M+Na]+ 162.063768 136.9
[M-H]- 138.067274 126.8
[M+NH4]+ 157.108373 146.6
[M+K]+ 178.037708 135.7
[M+H-H2O]+ 122.071810 119.4
[M+HCOO]- 184.072751 149.7
[M+CH3COO]- 198.088401 172.9
[M+Na-2H]- 160.049216 133.5
[M]+ 139.07400142 129.1
[M]- 139.07509858 129.1
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.