CID 40211

52073-22-0

Structural Information

Molecular Formula
C16H25NO3
SMILES
CC1=C(C(=C(C=C1)C(C)C)OCCN(C)C)C(=O)OC
InChI
InChI=1S/C16H25NO3/c1-11(2)13-8-7-12(3)14(16(18)19-6)15(13)20-10-9-17(4)5/h7-8,11H,9-10H2,1-6H3
InChIKey
YJVPMWAGSODFAA-UHFFFAOYSA-N
Compound name
methyl 2-[2-(dimethylamino)ethoxy]-6-methyl-3-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.18344 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.19072 167.1
[M+Na]+ 302.17266 173.4
[M-H]- 278.17616 172.2
[M+NH4]+ 297.21726 184.2
[M+K]+ 318.14660 173.3
[M+H-H2O]+ 262.18070 160.1
[M+HCOO]- 324.18164 189.8
[M+CH3COO]- 338.19729 210.6
[M+Na-2H]- 300.15811 166.7
[M]+ 279.18289 173.6
[M]- 279.18399 173.6
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

No patent data available for this compound.