CID 53408584

1260637-67-9

Structural Information

Molecular Formula
C12H14BrNO2
SMILES
CCOC(=O)C1C2=C(CCN1)C=C(C=C2)Br
InChI
InChI=1S/C12H14BrNO2/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11/h3-4,7,11,14H,2,5-6H2,1H3
InChIKey
YFUPIRKWBYJEDY-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.02078 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.02806 156.3
[M+Na]+ 306.01000 166.0
[M-H]- 282.01350 160.3
[M+NH4]+ 301.05460 175.0
[M+K]+ 321.98394 154.5
[M+H-H2O]+ 266.01804 155.9
[M+HCOO]- 328.01898 171.5
[M+CH3COO]- 342.03463 194.0
[M+Na-2H]- 303.99545 161.9
[M]+ 283.02023 172.8
[M]- 283.02133 172.8
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.