CID 84670056

5-amino-2-fluoro-4-(methylsulfanyl)benzoic acid hydrochloride

Structural Information

Molecular Formula
C8H8FNO2S
SMILES
CSC1=C(C=C(C(=C1)F)C(=O)O)N
InChI
InChI=1S/C8H8FNO2S/c1-13-7-3-5(9)4(8(11)12)2-6(7)10/h2-3H,10H2,1H3,(H,11,12)
InChIKey
DXYIOFOKEYUVKM-UHFFFAOYSA-N
Compound name
5-amino-2-fluoro-4-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.02597 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.03325 137.6
[M+Na]+ 224.01519 146.7
[M-H]- 200.01869 139.0
[M+NH4]+ 219.05979 156.5
[M+K]+ 239.98913 143.0
[M+H-H2O]+ 184.02323 131.3
[M+HCOO]- 246.02417 154.4
[M+CH3COO]- 260.03982 184.0
[M+Na-2H]- 222.00064 138.2
[M]+ 201.02542 137.2
[M]- 201.02652 137.2
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

No patent data available for this compound.