CID 15749403

113805-71-3

Structural Information

Molecular Formula
C21H23NO3
SMILES
CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)C(=O)OC
InChI
InChI=1S/C21H23NO3/c1-22(2)12-6-9-18-17-8-5-4-7-16(17)14-25-20-11-10-15(13-19(18)20)21(23)24-3/h4-5,7-11,13H,6,12,14H2,1-3H3/b18-9-
InChIKey
KJQAUBZLNSLENF-NVMNQCDNSA-N
Compound name
methyl (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

337.1678 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.175076 178.5
[M+Na]+ 360.157018 183.7
[M-H]- 336.160524 186.5
[M+NH4]+ 355.201623 192.6
[M+K]+ 376.130958 185.9
[M+H-H2O]+ 320.165060 172.4
[M+HCOO]- 382.166001 197.4
[M+CH3COO]- 396.181651 218.3
[M+Na-2H]- 358.142466 182.5
[M]+ 337.16725142 179.8
[M]- 337.16834858 179.8
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