CID 3038894

Brn 0459709

Structural Information

Molecular Formula
C25H25BrN2O3
SMILES
COC1=C(C=C(C=C1)C(=O)NC2=CC=CC3=C2CCN(C3)CC4=CC=C(C=C4)Br)OC
InChI
InChI=1S/C25H25BrN2O3/c1-30-23-11-8-18(14-24(23)31-2)25(29)27-22-5-3-4-19-16-28(13-12-21(19)22)15-17-6-9-20(26)10-7-17/h3-11,14H,12-13,15-16H2,1-2H3,(H,27,29)
InChIKey
JBFNMKFTVOJHFU-UHFFFAOYSA-N
Compound name
N-[2-[(4-bromophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3,4-dimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.10486 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.11214 209.8
[M+Na]+ 503.09408 216.9
[M-H]- 479.09758 219.9
[M+NH4]+ 498.13868 220.0
[M+K]+ 519.06802 204.7
[M+H-H2O]+ 463.10212 204.9
[M+HCOO]- 525.10306 225.0
[M+CH3COO]- 539.11871 219.0
[M+Na-2H]- 501.07953 211.6
[M]+ 480.10431 228.3
[M]- 480.10541 228.3
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

No patent data available for this compound.