CID 12001490

113806-01-2

Structural Information

Molecular Formula
C22H25NO3
SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)OC
InChI
InChI=1S/C22H25NO3/c1-23(2)12-6-9-19-18-8-5-4-7-17(18)15-26-21-11-10-16(13-20(19)21)14-22(24)25-3/h4-5,7-11,13H,6,12,14-15H2,1-3H3/b19-9-
InChIKey
UGDFSHGFPJSALM-OCKHKDLRSA-N
Compound name
methyl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

351.18344 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 183.1
[M+Na]+ 374.17266 187.9
[M-H]- 350.17616 190.9
[M+NH4]+ 369.21726 196.7
[M+K]+ 390.14660 189.9
[M+H-H2O]+ 334.18070 176.8
[M+HCOO]- 396.18164 201.6
[M+CH3COO]- 410.19729 221.1
[M+Na-2H]- 372.15811 186.6
[M]+ 351.18289 184.7
[M]- 351.18399 184.7
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

patents stripe