CID 43581628

1155536-45-0

Structural Information

Molecular Formula
C11H12FNO4S
SMILES
C1CS(=O)(=O)CCN1C2=C(C=C(C=C2)C(=O)O)F
InChI
InChI=1S/C11H12FNO4S/c12-9-7-8(11(14)15)1-2-10(9)13-3-5-18(16,17)6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKey
XKKKYDDEHQFNEZ-UHFFFAOYSA-N
Compound name
4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.04712 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.054396 154.1
[M+Na]+ 296.036338 162.2
[M-H]- 272.039844 156.9
[M+NH4]+ 291.080943 170.5
[M+K]+ 312.010278 158.6
[M+H-H2O]+ 256.044380 146.9
[M+HCOO]- 318.045321 166.4
[M+CH3COO]- 332.060971 190.6
[M+Na-2H]- 294.021786 155.5
[M]+ 273.04657142 152.4
[M]- 273.04766858 152.4
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.