CID 9574892

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

Structural Information

Molecular Formula
C20H18BrN5O2S
SMILES
CN(C)CN1C2=C(C=C(C=C2)Br)/C(=N/N3C(=O)C4=CC=CC=C4N=C3SC)/C1=O
InChI
InChI=1S/C20H18BrN5O2S/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
LKDDZRMASHHRON-QJOMJCCJSA-N
Compound name
3-[(Z)-[5-bromo-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

471.03647 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.04375 193.3
[M+Na]+ 494.02569 206.9
[M-H]- 470.02919 203.7
[M+NH4]+ 489.07029 207.3
[M+K]+ 509.99963 193.9
[M+H-H2O]+ 454.03373 190.6
[M+HCOO]- 516.03467 208.3
[M+CH3COO]- 530.05032 205.5
[M+Na-2H]- 492.01114 196.4
[M]+ 471.03592 218.4
[M]- 471.03702 218.4
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.