CID 6455448

67287-53-0

Structural Information

Molecular Formula
C19H22ClNO3
SMILES
COC1=CC=C(C=C1)C2CNCCC3=C(C(=C(C=C23)OC)OC)Cl
InChI
InChI=1S/C19H22ClNO3/c1-22-13-6-4-12(5-7-13)16-11-21-9-8-14-15(16)10-17(23-2)19(24-3)18(14)20/h4-7,10,16,21H,8-9,11H2,1-3H3
InChIKey
MYTZRTXHMVXREA-UHFFFAOYSA-N
Compound name
9-chloro-7,8-dimethoxy-5-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

347.1288 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.13608 178.8
[M+Na]+ 370.11802 186.6
[M-H]- 346.12152 184.6
[M+NH4]+ 365.16262 191.8
[M+K]+ 386.09196 185.9
[M+H-H2O]+ 330.12606 171.5
[M+HCOO]- 392.12700 191.5
[M+CH3COO]- 406.14265 188.8
[M+Na-2H]- 368.10347 180.8
[M]+ 347.12825 179.4
[M]- 347.12935 179.4
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