CID 18509001

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

Structural Information

Molecular Formula
C6H9N3O
SMILES
CCC(=O)CN1C=NC=N1
InChI
InChI=1S/C6H9N3O/c1-2-6(10)3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
InChIKey
LHTJITWSNBQNJM-UHFFFAOYSA-N
Compound name
1-(1,2,4-triazol-1-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

139.07455 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.08183 127.6
[M+Na]+ 162.06377 136.3
[M-H]- 138.06727 127.2
[M+NH4]+ 157.10837 146.9
[M+K]+ 178.03771 135.6
[M+H-H2O]+ 122.07181 119.8
[M+HCOO]- 184.07275 149.3
[M+CH3COO]- 198.08840 172.7
[M+Na-2H]- 160.04922 133.7
[M]+ 139.07400 128.8
[M]- 139.07510 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