CID 54684732

423145-59-9

Structural Information

Molecular Formula
C22H21N3O3S
SMILES
CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC4=C(S3)C=C(C=C4)C)O
InChI
InChI=1S/C22H21N3O3S/c1-3-4-11-25-16-8-6-5-7-14(16)19(26)18(21(25)28)20(27)24-22-23-15-10-9-13(2)12-17(15)29-22/h5-10,12,26H,3-4,11H2,1-2H3,(H,23,24,27)
InChIKey
YJZJGJQGDXXPQN-UHFFFAOYSA-N
Compound name
1-butyl-4-hydroxy-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.13037 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13765 197.0
[M+Na]+ 430.11959 211.7
[M+NH4]+ 425.16419 203.9
[M+K]+ 446.09353 203.6
[M-H]- 406.12309 200.9
[M+Na-2H]- 428.10504 202.7
[M]+ 407.12982 200.7
[M]- 407.13092 200.7
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.