CID 2443162

731776-56-0

Structural Information

Molecular Formula
C8H6BrF2NO4S
SMILES
C1=C(C=C(C(=C1F)S(=O)(=O)NCC(=O)O)Br)F
InChI
InChI=1S/C8H6BrF2NO4S/c9-5-1-4(10)2-6(11)8(5)17(15,16)12-3-7(13)14/h1-2,12H,3H2,(H,13,14)
InChIKey
ZQCWRKUFGZPDDN-UHFFFAOYSA-N
Compound name
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.9169 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.92418 149.2
[M+Na]+ 351.90612 161.5
[M-H]- 327.90962 152.2
[M+NH4]+ 346.95072 166.4
[M+K]+ 367.88006 148.5
[M+H-H2O]+ 311.91416 147.1
[M+HCOO]- 373.91510 162.6
[M+CH3COO]- 387.93075 199.8
[M+Na-2H]- 349.89157 153.1
[M]+ 328.91635 167.8
[M]- 328.91745 167.8
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.