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 188.3
[M+Na]+ 447.00555 201.2
[M-H]- 423.00905 190.0
[M+NH4]+ 442.05015 200.5
[M+K]+ 462.97949 192.9
[M+H-H2O]+ 407.01359 179.9
[M+HCOO]- 469.01453 192.7
[M+CH3COO]- 483.03018 197.4
[M+Na-2H]- 444.99100 185.4
[M]+ 424.01578 191.6
[M]- 424.01688 191.6
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