CID 125424767

2031269-14-2

Structural Information

Molecular Formula
C15H20BrNO2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC=C2CBr
InChI
InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-8-7-13-11(9-16)5-4-6-12(13)10-17/h4-6H,7-10H2,1-3H3
InChIKey
VNEQMMUNYGMQAU-UHFFFAOYSA-N
Compound name
tert-butyl 5-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

325.06775 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07503 170.8
[M+Na]+ 348.05697 180.2
[M-H]- 324.06047 175.9
[M+NH4]+ 343.10157 188.8
[M+K]+ 364.03091 169.4
[M+H-H2O]+ 308.06501 170.2
[M+HCOO]- 370.06595 184.9
[M+CH3COO]- 384.08160 203.9
[M+Na-2H]- 346.04242 176.0
[M]+ 325.06720 189.4
[M]- 325.06830 189.4
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