CID 489358

Methyl 6-[4-methoxy-5-(methoxycarbonyl)-3-methylphenyl]hex-5-ynoate

Structural Information

Molecular Formula
C17H20O5
SMILES
CC1=CC(=CC(=C1OC)C(=O)OC)C#CCCCC(=O)OC
InChI
InChI=1S/C17H20O5/c1-12-10-13(8-6-5-7-9-15(18)20-2)11-14(16(12)21-3)17(19)22-4/h10-11H,5,7,9H2,1-4H3
InChIKey
PCNLPVYHQNHOCA-UHFFFAOYSA-N
Compound name
methyl 2-methoxy-5-(6-methoxy-6-oxohex-1-ynyl)-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

304.13107 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13835 167.9
[M+Na]+ 327.12029 177.3
[M-H]- 303.12379 170.1
[M+NH4]+ 322.16489 181.7
[M+K]+ 343.09423 174.4
[M+H-H2O]+ 287.12833 155.5
[M+HCOO]- 349.12927 184.0
[M+CH3COO]- 363.14492 210.4
[M+Na-2H]- 325.10574 167.2
[M]+ 304.13052 169.3
[M]- 304.13162 169.3
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

No patent data available for this compound.