CID 68107562

1386874-30-1

Structural Information

Molecular Formula
C14H15BrN2O3
SMILES
C[C@@H](CNC1=C2C=C(C=CC2=NC=C1C(=O)O)Br)OC
InChI
InChI=1S/C14H15BrN2O3/c1-8(20-2)6-17-13-10-5-9(15)3-4-12(10)16-7-11(13)14(18)19/h3-5,7-8H,6H2,1-2H3,(H,16,17)(H,18,19)/t8-/m0/s1
InChIKey
GQFLADCQCJHNDE-QMMMGPOBSA-N
Compound name
6-bromo-4-[[(2S)-2-methoxypropyl]amino]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

338.0266 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.03388 167.4
[M+Na]+ 361.01582 177.3
[M-H]- 337.01932 171.8
[M+NH4]+ 356.06042 183.5
[M+K]+ 376.98976 165.9
[M+H-H2O]+ 321.02386 165.6
[M+HCOO]- 383.02480 184.6
[M+CH3COO]- 397.04045 208.2
[M+Na-2H]- 359.00127 172.5
[M]+ 338.02605 187.6
[M]- 338.02715 187.6
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