CID 9574890

1-(morpholinomethyl)-3-[3'-methylmercaptoquinolin-4'-one-3'-yl]iminoisatin

Structural Information

Molecular Formula
C22H21N5O3S
SMILES
CSC1=NC2=CC=CC=C2C(=O)N1/N=C\3/C4=CC=CC=C4N(C3=O)CN5CCOCC5
InChI
InChI=1S/C22H21N5O3S/c1-31-22-23-17-8-4-2-6-15(17)20(28)27(22)24-19-16-7-3-5-9-18(16)26(21(19)29)14-25-10-12-30-13-11-25/h2-9H,10-14H2,1H3/b24-19-
InChIKey
AVKRGNQBOXWDRP-CLCOLTQESA-N
Compound name
2-methylsulfanyl-3-[(Z)-[1-(morpholin-4-ylmethyl)-2-oxoindol-3-ylidene]amino]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.1365 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.14378 203.8
[M+Na]+ 458.12572 212.8
[M-H]- 434.12922 211.7
[M+NH4]+ 453.17032 211.1
[M+K]+ 474.09966 206.7
[M+H-H2O]+ 418.13376 192.7
[M+HCOO]- 480.13470 213.9
[M+CH3COO]- 494.15035 211.9
[M+Na-2H]- 456.11117 203.8
[M]+ 435.13595 206.0
[M]- 435.13705 206.0
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.