CID 121278953

Tert-butyl 5-bromo-1-methyl-3,4-dihydroisoquinoline-2(1h)-carboxylate

Structural Information

Molecular Formula
C15H20BrNO2
SMILES
CC1C2=C(CCN1C(=O)OC(C)(C)C)C(=CC=C2)Br
InChI
InChI=1S/C15H20BrNO2/c1-10-11-6-5-7-13(16)12(11)8-9-17(10)14(18)19-15(2,3)4/h5-7,10H,8-9H2,1-4H3
InChIKey
YHJIGQIWLFZKQN-UHFFFAOYSA-N
Compound name
tert-butyl 5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

325.06775 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07503 170.1
[M+Na]+ 348.05697 180.4
[M-H]- 324.06047 175.6
[M+NH4]+ 343.10157 188.4
[M+K]+ 364.03091 169.6
[M+H-H2O]+ 308.06501 169.8
[M+HCOO]- 370.06595 184.2
[M+CH3COO]- 384.08160 205.0
[M+Na-2H]- 346.04242 174.7
[M]+ 325.06720 189.1
[M]- 325.06830 189.1
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