CID 137698507

Tert-butyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate

Structural Information

Molecular Formula
C14H18BrNO2
SMILES
CC(C)(C)OC(=O)C1CCNC2=C1C=C(C=C2)Br
InChI
InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)10-6-7-16-12-5-4-9(15)8-11(10)12/h4-5,8,10,16H,6-7H2,1-3H3
InChIKey
KNSSXPAAXKJIFJ-UHFFFAOYSA-N
Compound name
tert-butyl 6-bromo-1,2,3,4-tetrahydroquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0521 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05938 166.8
[M+Na]+ 334.04132 176.1
[M-H]- 310.04482 170.7
[M+NH4]+ 329.08592 184.5
[M+K]+ 350.01526 164.5
[M+H-H2O]+ 294.04936 166.6
[M+HCOO]- 356.05030 179.7
[M+CH3COO]- 370.06595 199.3
[M+Na-2H]- 332.02677 172.0
[M]+ 311.05155 183.4
[M]- 311.05265 183.4
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

No patent data available for this compound.