CID 132542

Schembl1650593

Structural Information

Molecular Formula
C18H11F3N2O3S2
SMILES
CC1=C2C(=CC=C1)SC(C(=O)N2C3=NC4=C(C(=CC(=C4S3)F)F)F)CC(=O)O
InChI
InChI=1S/C18H11F3N2O3S2/c1-7-3-2-4-10-15(7)23(17(26)11(27-10)6-12(24)25)18-22-14-13(21)8(19)5-9(20)16(14)28-18/h2-5,11H,6H2,1H3,(H,24,25)
InChIKey
ZVSDXQXCVBUOHA-UHFFFAOYSA-N
Compound name
2-[5-methyl-3-oxo-4-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)-1,4-benzothiazin-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

424.01633 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.02361 192.4
[M+Na]+ 447.00555 202.8
[M+NH4]+ 442.05015 197.4
[M+K]+ 462.97949 195.2
[M-H]- 423.00905 191.0
[M+Na-2H]- 444.99100 193.8
[M]+ 424.01578 194.1
[M]- 424.01688 194.1
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

patents stripe