CID 16226858

2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2h-1,4-benzothiazin-2-yl]acetic acid

Structural Information

Molecular Formula
C11H8F3NO3S
SMILES
C1=CC2=C(C=C1C(F)(F)F)NC(=O)C(S2)CC(=O)O
InChI
InChI=1S/C11H8F3NO3S/c12-11(13,14)5-1-2-7-6(3-5)15-10(18)8(19-7)4-9(16)17/h1-3,8H,4H2,(H,15,18)(H,16,17)
InChIKey
WLSHAYCWYFPCFQ-UHFFFAOYSA-N
Compound name
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.0177 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.02498 156.9
[M+Na]+ 314.00692 165.2
[M-H]- 290.01042 153.3
[M+NH4]+ 309.05152 171.3
[M+K]+ 329.98086 159.8
[M+H-H2O]+ 274.01496 148.8
[M+HCOO]- 336.01590 163.5
[M+CH3COO]- 350.03155 193.7
[M+Na-2H]- 311.99237 158.0
[M]+ 291.01715 152.3
[M]- 291.01825 152.3
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.