CID 572534

4-methylphenyl heptanoate

Structural Information

Molecular Formula
C14H20O2
SMILES
CCCCCCC(=O)OC1=CC=C(C=C1)C
InChI
InChI=1S/C14H20O2/c1-3-4-5-6-7-14(15)16-13-10-8-12(2)9-11-13/h8-11H,3-7H2,1-2H3
InChIKey
AGWLNVFDVVPLDL-UHFFFAOYSA-N
Compound name
(4-methylphenyl) heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

220.14633 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.153606 152.2
[M+Na]+ 243.135548 158.5
[M-H]- 219.139054 155.4
[M+NH4]+ 238.180153 170.9
[M+K]+ 259.109488 156.3
[M+H-H2O]+ 203.143590 145.8
[M+HCOO]- 265.144531 174.8
[M+CH3COO]- 279.160181 190.9
[M+Na-2H]- 241.120996 155.8
[M]+ 220.14578142 155.8
[M]- 220.14687858 155.8
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