CID 9574888

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

Structural Information

Molecular Formula
C20H19N5O2S
SMILES
CN(C)CN1C2=CC=CC=C2/C(=N/N3C(=O)C4=CC=CC=C4N=C3SC)/C1=O
InChI
InChI=1S/C20H19N5O2S/c1-23(2)12-24-16-11-7-5-9-14(16)17(19(24)27)22-25-18(26)13-8-4-6-10-15(13)21-20(25)28-3/h4-11H,12H2,1-3H3/b22-17-
InChIKey
JXHVBTRFFDGQDC-XLNRJJMWSA-N
Compound name
3-[(Z)-[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

393.12595 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13323 193.6
[M+Na]+ 416.11517 204.2
[M-H]- 392.11867 201.6
[M+NH4]+ 411.15977 206.4
[M+K]+ 432.08911 198.3
[M+H-H2O]+ 376.12321 183.8
[M+HCOO]- 438.12415 210.6
[M+CH3COO]- 452.13980 204.0
[M+Na-2H]- 414.10062 195.4
[M]+ 393.12540 200.2
[M]- 393.12650 200.2
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.