CID 13406835

2470280-42-1

Structural Information

Molecular Formula
C10H10BrNO2
SMILES
C1[C@H](NCC2=C1C=CC(=C2)Br)C(=O)O
InChI
InChI=1S/C10H10BrNO2/c11-8-2-1-6-4-9(10(13)14)12-5-7(6)3-8/h1-3,9,12H,4-5H2,(H,13,14)/t9-/m0/s1
InChIKey
MRRCQSLPXUIPDE-VIFPVBQESA-N
Compound name
(3S)-7-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

254.98949 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.99677 147.7
[M+Na]+ 277.97871 157.7
[M-H]- 253.98221 150.7
[M+NH4]+ 273.02331 166.7
[M+K]+ 293.95265 145.8
[M+H-H2O]+ 237.98675 147.8
[M+HCOO]- 299.98769 162.1
[M+CH3COO]- 314.00334 186.7
[M+Na-2H]- 275.96416 153.9
[M]+ 254.98894 161.9
[M]- 254.99004 161.9
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

patents stripe