CID 138007632

Ethyl 5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrobromide

Structural Information

Molecular Formula
C12H13F2NO2
SMILES
CCOC(=O)C1C2=C(CCN1)C(=C(C=C2)F)F
InChI
InChI=1S/C12H13F2NO2/c1-2-17-12(16)11-8-3-4-9(13)10(14)7(8)5-6-15-11/h3-4,11,15H,2,5-6H2,1H3
InChIKey
LDRUBNQPBSUADU-UHFFFAOYSA-N
Compound name
ethyl 5,6-difluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.09143 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.09871 151.0
[M+Na]+ 264.08065 158.9
[M-H]- 240.08415 149.9
[M+NH4]+ 259.12525 167.8
[M+K]+ 280.05459 154.9
[M+H-H2O]+ 224.08869 142.6
[M+HCOO]- 286.08963 166.1
[M+CH3COO]- 300.10528 190.9
[M+Na-2H]- 262.06610 153.8
[M]+ 241.09088 146.9
[M]- 241.09198 146.9
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.