CID 129967

123424-57-7

Structural Information

Molecular Formula
C19H20ClNO
SMILES
CN1CCC2=C(C=CC(=C2)Cl)C(C1)C3=CC=CC4=C3OCC4
InChI
InChI=1S/C19H20ClNO/c1-21-9-7-14-11-15(20)5-6-16(14)18(12-21)17-4-2-3-13-8-10-22-19(13)17/h2-6,11,18H,7-10,12H2,1H3
InChIKey
MAUFEMWATYGIAF-UHFFFAOYSA-N
Compound name
8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

313.12335 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13063 173.6
[M+Na]+ 336.11257 182.1
[M-H]- 312.11607 181.8
[M+NH4]+ 331.15717 189.7
[M+K]+ 352.08651 179.4
[M+H-H2O]+ 296.12061 166.7
[M+HCOO]- 358.12155 185.6
[M+CH3COO]- 372.13720 184.4
[M+Na-2H]- 334.09802 175.7
[M]+ 313.12280 171.5
[M]- 313.12390 171.5
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