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]+ 154.097486 131.9
[M+Na]+ 176.079428 141.1
[M-H]- 152.082934 131.7
[M+NH4]+ 171.124033 150.9
[M+K]+ 192.053368 140.1
[M+H-H2O]+ 136.087470 124.3
[M+HCOO]- 198.088411 153.3
[M+CH3COO]- 212.104061 176.8
[M+Na-2H]- 174.064876 136.7
[M]+ 153.08966142 133.8
[M]- 153.09075858 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