CID 25203945

1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline

Structural Information

Molecular Formula
C16H13BrClNO
SMILES
COC1=C(C=C2C(=C1)CCN=C2C3=CC(=CC=C3)Br)Cl
InChI
InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
InChIKey
IKGXHBGCVQTQBH-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

348.9869 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.99418 169.9
[M+Na]+ 371.97612 183.0
[M-H]- 347.97962 178.6
[M+NH4]+ 367.02072 187.8
[M+K]+ 387.95006 169.4
[M+H-H2O]+ 331.98416 168.8
[M+HCOO]- 393.98510 183.9
[M+CH3COO]- 408.00075 183.5
[M+Na-2H]- 369.96157 176.3
[M]+ 348.98635 191.0
[M]- 348.98745 191.0
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