CID 9574891

5-chloro-1-(dimethylaminomethyl)-3-[3'-methylmercaptoquinolin-4'-one-3'-yl]iminoisatin

Structural Information

Molecular Formula
C20H18ClN5O2S
SMILES
CN(C)CN1C2=C(C=C(C=C2)Cl)/C(=N/N3C(=O)C4=CC=CC=C4N=C3SC)/C1=O
InChI
InChI=1S/C20H18ClN5O2S/c1-24(2)11-25-16-9-8-12(21)10-14(16)17(19(25)28)23-26-18(27)13-6-4-5-7-15(13)22-20(26)29-3/h4-10H,11H2,1-3H3/b23-17-
InChIKey
XEORIFZWDZWNER-QJOMJCCJSA-N
Compound name
3-[(Z)-[5-chloro-1-[(dimethylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylsulfanylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.08698 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.09426 201.5
[M+Na]+ 450.07620 213.4
[M-H]- 426.07970 209.6
[M+NH4]+ 445.12080 214.1
[M+K]+ 466.05014 206.6
[M+H-H2O]+ 410.08424 192.4
[M+HCOO]- 472.08518 213.8
[M+CH3COO]- 486.10083 211.7
[M+Na-2H]- 448.06165 202.0
[M]+ 427.08643 210.7
[M]- 427.08753 210.7
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.