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]+ 274.05440 154.1
[M+Na]+ 296.03634 162.2
[M-H]- 272.03984 156.9
[M+NH4]+ 291.08094 170.5
[M+K]+ 312.01028 158.6
[M+H-H2O]+ 256.04438 146.9
[M+HCOO]- 318.04532 166.4
[M+CH3COO]- 332.06097 190.6
[M+Na-2H]- 294.02179 155.5
[M]+ 273.04657 152.4
[M]- 273.04767 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.