CID 3825696

4-(1h-1,2,4-triazol-1-yl)butan-2-one

Structural Information

Molecular Formula
C6H9N3O
SMILES
CC(=O)CCN1C=NC=N1
InChI
InChI=1S/C6H9N3O/c1-6(10)2-3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
InChIKey
YEOXPHBIXHBTOZ-UHFFFAOYSA-N
Compound name
4-(1,2,4-triazol-1-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

139.07455 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.081826 127.6
[M+Na]+ 162.063768 136.3
[M-H]- 138.067274 127.2
[M+NH4]+ 157.108373 146.9
[M+K]+ 178.037708 135.6
[M+H-H2O]+ 122.071810 119.8
[M+HCOO]- 184.072751 149.3
[M+CH3COO]- 198.088401 172.7
[M+Na-2H]- 160.049216 133.7
[M]+ 139.07400142 128.8
[M]- 139.07509858 128.8
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