CID 16226858

7196-94-3

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 161.9
[M+Na]+ 314.00692 168.9
[M+NH4]+ 309.05152 166.1
[M+K]+ 329.98086 163.7
[M-H]- 290.01042 156.9
[M+Na-2H]- 311.99237 162.3
[M]+ 291.01715 161.4
[M]- 291.01825 161.4
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.