CID 132346929

2138510-36-6

Structural Information

Molecular Formula
C11H12BrNO4
SMILES
CC(C)(C)OC(=O)C1=C(N=CC(=C1)Br)C(=O)O
InChI
InChI=1S/C11H12BrNO4/c1-11(2,3)17-10(16)7-4-6(12)5-13-8(7)9(14)15/h4-5H,1-3H3,(H,14,15)
InChIKey
RJRTXWLPAKAFSE-UHFFFAOYSA-N
Compound name
5-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.99496 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.00224 155.7
[M+Na]+ 323.98418 166.8
[M-H]- 299.98768 159.8
[M+NH4]+ 319.02878 172.9
[M+K]+ 339.95812 156.6
[M+H-H2O]+ 283.99222 155.4
[M+HCOO]- 345.99316 172.2
[M+CH3COO]- 360.00881 196.5
[M+Na-2H]- 321.96963 160.7
[M]+ 300.99441 176.5
[M]- 300.99551 176.5
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.