CID 89778081

1-(1-propyl-1h-1,2,3-triazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C7H11N3O
SMILES
CCCN1C=C(N=N1)C(=O)C
InChI
InChI=1S/C7H11N3O/c1-3-4-10-5-7(6(2)11)8-9-10/h5H,3-4H2,1-2H3
InChIKey
VKUKACYGMYTTBK-UHFFFAOYSA-N
Compound name
1-(1-propyltriazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

153.09021 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.09749 131.9
[M+Na]+ 176.07943 141.1
[M-H]- 152.08293 131.7
[M+NH4]+ 171.12403 150.9
[M+K]+ 192.05337 140.1
[M+H-H2O]+ 136.08747 124.3
[M+HCOO]- 198.08841 153.3
[M+CH3COO]- 212.10406 176.8
[M+Na-2H]- 174.06488 136.7
[M]+ 153.08966 133.8
[M]- 153.09076 133.8
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

patents stripe