CID 435970

6-chloro-7,8-dimethoxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1h-3-benzazepine

Structural Information

Molecular Formula
C19H22ClNO2
SMILES
CN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)OC)OC)Cl
InChI
InChI=1S/C19H22ClNO2/c1-21-10-9-14-15(11-17(22-2)19(23-3)18(14)20)16(12-21)13-7-5-4-6-8-13/h4-8,11,16H,9-10,12H2,1-3H3
InChIKey
VDCYGTBDVYWJFQ-UHFFFAOYSA-N
Compound name
9-chloro-7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

331.1339 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14118 175.6
[M+Na]+ 354.12312 184.0
[M-H]- 330.12662 182.6
[M+NH4]+ 349.16772 190.0
[M+K]+ 370.09706 183.2
[M+H-H2O]+ 314.13116 168.2
[M+HCOO]- 376.13210 189.6
[M+CH3COO]- 390.14775 186.4
[M+Na-2H]- 352.10857 177.9
[M]+ 331.13335 176.5
[M]- 331.13445 176.5
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