CID 52433

Wv 835

Structural Information

Molecular Formula
C21H27NO3
SMILES
CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2)C(C)C)OCCN(C)C
InChI
InChI=1S/C21H27NO3/c1-15(2)18-14-19(25-21(23)17-9-7-6-8-10-17)16(3)13-20(18)24-12-11-22(4)5/h6-10,13-15H,11-12H2,1-5H3
InChIKey
COMSPRHLOPDHLM-UHFFFAOYSA-N
Compound name
[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

341.1991 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20638 184.4
[M+Na]+ 364.18832 189.5
[M-H]- 340.19182 192.1
[M+NH4]+ 359.23292 198.2
[M+K]+ 380.16226 187.7
[M+H-H2O]+ 324.19636 175.4
[M+HCOO]- 386.19730 206.7
[M+CH3COO]- 400.21295 221.1
[M+Na-2H]- 362.17377 183.8
[M]+ 341.19855 189.9
[M]- 341.19965 189.9
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