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-bromo-2-pyridinyl)sulfonyl]acetic 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]+ 279.927376 138.4
[M+Na]+ 301.909318 150.9
[M-H]- 277.912824 142.8
[M+NH4]+ 296.953923 156.7
[M+K]+ 317.883258 139.3
[M+H-H2O]+ 261.917360 138.7
[M+HCOO]- 323.918301 152.6
[M+CH3COO]- 337.933951 187.4
[M+Na-2H]- 299.894766 145.1
[M]+ 278.91955142 159.7
[M]- 278.92064858 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.