CID 139391318

Tert-butyl 6-bromoquinoline-4-carboxylate

Structural Information

Molecular Formula
C14H14BrNO2
SMILES
CC(C)(C)OC(=O)C1=C2C=C(C=CC2=NC=C1)Br
InChI
InChI=1S/C14H14BrNO2/c1-14(2,3)18-13(17)10-6-7-16-12-5-4-9(15)8-11(10)12/h4-8H,1-3H3
InChIKey
XBHFVEZKMNBHPX-UHFFFAOYSA-N
Compound name
tert-butyl 6-bromoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

307.02078 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.02806 162.6
[M+Na]+ 330.01000 174.3
[M-H]- 306.01350 168.6
[M+NH4]+ 325.05460 181.4
[M+K]+ 345.98394 163.4
[M+H-H2O]+ 290.01804 162.2
[M+HCOO]- 352.01898 179.8
[M+CH3COO]- 366.03463 201.0
[M+Na-2H]- 327.99545 170.2
[M]+ 307.02023 183.7
[M]- 307.02133 183.7
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