CID 54683117

303093-33-6

Structural Information

Molecular Formula
C22H21N3O3S
SMILES
CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC4=CC=CC=C4S3)O
InChI
InChI=1S/C22H21N3O3S/c1-2-3-8-13-25-16-11-6-4-9-14(16)19(26)18(21(25)28)20(27)24-22-23-15-10-5-7-12-17(15)29-22/h4-7,9-12,26H,2-3,8,13H2,1H3,(H,23,24,27)
InChIKey
MRGYJWQAKQHKLO-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.13037 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13765 195.7
[M+Na]+ 430.11959 205.5
[M-H]- 406.12309 201.2
[M+NH4]+ 425.16419 207.6
[M+K]+ 446.09353 198.3
[M+H-H2O]+ 390.12763 187.2
[M+HCOO]- 452.12857 210.9
[M+CH3COO]- 466.14422 205.2
[M+Na-2H]- 428.10504 197.6
[M]+ 407.12982 202.4
[M]- 407.13092 202.4
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.