CID 9826355

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-fluoro-methylene-oxo-[?]carboxylic acid

Structural Information

Molecular Formula
C24H19FN4O4S
SMILES
C=C1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C5=NC6=CC=CC=C6S5)F)C(=O)O
InChI
InChI=1S/C24H19FN4O4S/c1-13-12-33-22-19-14(21(30)15(23(31)32)11-29(13)19)10-16(25)20(22)27-6-8-28(9-7-27)24-26-17-4-2-3-5-18(17)34-24/h2-5,10-11H,1,6-9,12H2,(H,31,32)
InChIKey
JQRCQZNLEADHJJ-UHFFFAOYSA-N
Compound name
6-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-7-fluoro-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.1111 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.11838 211.5
[M+Na]+ 501.10032 221.2
[M-H]- 477.10382 216.3
[M+NH4]+ 496.14492 217.0
[M+K]+ 517.07426 214.3
[M+H-H2O]+ 461.10836 200.4
[M+HCOO]- 523.10930 214.6
[M+CH3COO]- 537.12495 218.0
[M+Na-2H]- 499.08577 209.7
[M]+ 478.11055 213.1
[M]- 478.11165 213.1
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

No patent data available for this compound.