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

1
Patents

337.1678 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 178.5
[M+Na]+ 360.15702 183.7
[M-H]- 336.16052 186.5
[M+NH4]+ 355.20162 192.6
[M+K]+ 376.13096 185.9
[M+H-H2O]+ 320.16506 172.4
[M+HCOO]- 382.16600 197.4
[M+CH3COO]- 396.18165 218.3
[M+Na-2H]- 358.14247 182.5
[M]+ 337.16725 179.8
[M]- 337.16835 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