CID 99771090

2-amino-5-(pentafluorothio)benzoic acid

Structural Information

Molecular Formula
C7H6F5NO2S
SMILES
C1=CC(=C(C=C1S(F)(F)(F)(F)F)C(=O)O)N
InChI
InChI=1S/C7H6F5NO2S/c8-16(9,10,11,12)4-1-2-6(13)5(3-4)7(14)15/h1-3H,13H2,(H,14,15)
InChIKey
DFHCZVVWCSOMKA-UHFFFAOYSA-N
Compound name
2-amino-5-(pentafluoro-lambda6-sulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

263.00394 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.01122 138.6
[M+Na]+ 285.99316 148.7
[M-H]- 261.99666 135.0
[M+NH4]+ 281.03776 154.8
[M+K]+ 301.96710 144.1
[M+H-H2O]+ 246.00120 129.8
[M+HCOO]- 308.00214 150.5
[M+CH3COO]- 322.01779 192.3
[M+Na-2H]- 283.97861 137.3
[M]+ 263.00339 132.2
[M]- 263.00449 132.2
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