CID 10988578

146464-90-6

Structural Information

Molecular Formula
C14H14O4
SMILES
COC(=O)C1=CC=C(C=C1)C(CC#C)C(=O)OC
InChI
InChI=1S/C14H14O4/c1-4-5-12(14(16)18-3)10-6-8-11(9-7-10)13(15)17-2/h1,6-9,12H,5H2,2-3H3
InChIKey
WPUHVBXXNXFUJZ-UHFFFAOYSA-N
Compound name
methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

246.0892 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.096476 156.1
[M+Na]+ 269.078418 164.9
[M-H]- 245.081924 158.0
[M+NH4]+ 264.123023 171.3
[M+K]+ 285.052358 162.0
[M+H-H2O]+ 229.086460 143.8
[M+HCOO]- 291.087401 171.8
[M+CH3COO]- 305.103051 200.3
[M+Na-2H]- 267.063866 156.6
[M]+ 246.08865142 154.0
[M]- 246.08974858 154.0
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