CID 9574889

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

Structural Information

Molecular Formula
C23H23N5O2S
SMILES
CSC1=NC2=CC=CC=C2C(=O)N1/N=C\3/C4=CC=CC=C4N(C3=O)CN5CCCCC5
InChI
InChI=1S/C23H23N5O2S/c1-31-23-24-18-11-5-3-9-16(18)21(29)28(23)25-20-17-10-4-6-12-19(17)27(22(20)30)15-26-13-7-2-8-14-26/h3-6,9-12H,2,7-8,13-15H2,1H3/b25-20-
InChIKey
QNDNPWULDWUTQI-QQTULTPQSA-N
Compound name
2-methylsulfanyl-3-[(Z)-[2-oxo-1-(piperidin-1-ylmethyl)indol-3-ylidene]amino]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.15726 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.16454 204.7
[M+Na]+ 456.14648 213.1
[M-H]- 432.14998 211.6
[M+NH4]+ 451.19108 213.3
[M+K]+ 472.12042 205.1
[M+H-H2O]+ 416.15452 193.2
[M+HCOO]- 478.15546 215.0
[M+CH3COO]- 492.17111 212.3
[M+Na-2H]- 454.13193 203.9
[M]+ 433.15671 205.3
[M]- 433.15781 205.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.