CID 165816497

2-[(6-bromopyridin-2-yl)sulfonyl]acetic acid

Structural Information

Molecular Formula
C7H6BrNO4S
SMILES
C1=CC(=NC(=C1)Br)S(=O)(=O)CC(=O)O
InChI
InChI=1S/C7H6BrNO4S/c8-5-2-1-3-6(9-5)14(12,13)4-7(10)11/h1-3H,4H2,(H,10,11)
InChIKey
MLCURWHKVHBGFO-UHFFFAOYSA-N
Compound name
2-(6-bromopyridin-2-yl)sulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.9201 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.92738 138.4
[M+Na]+ 301.90932 150.9
[M-H]- 277.91282 142.8
[M+NH4]+ 296.95392 156.7
[M+K]+ 317.88326 139.3
[M+H-H2O]+ 261.91736 138.7
[M+HCOO]- 323.91830 152.6
[M+CH3COO]- 337.93395 187.4
[M+Na-2H]- 299.89477 145.1
[M]+ 278.91955 159.7
[M]- 278.92065 159.7
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

No patent data available for this compound.