CID 167541

1-(4-methoxyphenyl)prop-2-yn-1-one

Structural Information

Molecular Formula
C10H8O2
SMILES
COC1=CC=C(C=C1)C(=O)C#C
InChI
InChI=1S/C10H8O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h1,4-7H,2H3
InChIKey
QVJCRRJXMMPQKP-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)prop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

160.05243 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05971 133.1
[M+Na]+ 183.04165 143.8
[M-H]- 159.04515 135.6
[M+NH4]+ 178.08625 151.7
[M+K]+ 199.01559 140.4
[M+H-H2O]+ 143.04969 121.8
[M+HCOO]- 205.05063 151.4
[M+CH3COO]- 219.06628 186.3
[M+Na-2H]- 181.02710 138.0
[M]+ 160.05188 129.2
[M]- 160.05298 129.2
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