CID 66788836

1255924-79-8

Structural Information

Molecular Formula
C20H21BrClNO2
SMILES
CC(C)(C)OC(=O)N1CC(C2=C(C1)C=C(C=C2)Br)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H21BrClNO2/c1-20(2,3)25-19(24)23-11-14-10-15(21)6-9-17(14)18(12-23)13-4-7-16(22)8-5-13/h4-10,18H,11-12H2,1-3H3
InChIKey
MJUOOGYWRZBONE-UHFFFAOYSA-N
Compound name
tert-butyl 7-bromo-4-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

421.04443 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.05171 192.4
[M+Na]+ 444.03365 203.2
[M-H]- 420.03715 200.6
[M+NH4]+ 439.07825 207.6
[M+K]+ 460.00759 190.0
[M+H-H2O]+ 404.04169 191.2
[M+HCOO]- 466.04263 201.7
[M+CH3COO]- 480.05828 219.5
[M+Na-2H]- 442.01910 195.6
[M]+ 421.04388 213.0
[M]- 421.04498 213.0
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