CID 22184240

1-butanone, 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-2-(phenylmethyl)-

Structural Information

Molecular Formula
C21H27NO3
SMILES
CCC(CC1=CC=CC=C1)(C(=O)C2=CC(=C(C=C2)OC)OC)N(C)C
InChI
InChI=1S/C21H27NO3/c1-6-21(22(2)3,15-16-10-8-7-9-11-16)20(23)17-12-13-18(24-4)19(14-17)25-5/h7-14H,6,15H2,1-5H3
InChIKey
OTMMWFBAUBABTM-UHFFFAOYSA-N
Compound name
2-benzyl-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1296
Patents

341.1991 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20638 183.8
[M+Na]+ 364.18832 188.6
[M-H]- 340.19182 191.4
[M+NH4]+ 359.23292 197.4
[M+K]+ 380.16226 186.8
[M+H-H2O]+ 324.19636 175.1
[M+HCOO]- 386.19730 205.6
[M+CH3COO]- 400.21295 220.1
[M+Na-2H]- 362.17377 186.1
[M]+ 341.19855 189.2
[M]- 341.19965 189.2
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