CID 3077810

Brn 4338969

Structural Information

Molecular Formula
C20H18IN5O2S2
SMILES
CC1=NC2=C(C=C(C=C2)I)C(=O)N1C3=NN=C(S3)SCC(CNC4=CC=CC=C4)O
InChI
InChI=1S/C20H18IN5O2S2/c1-12-23-17-8-7-13(21)9-16(17)18(28)26(12)19-24-25-20(30-19)29-11-15(27)10-22-14-5-3-2-4-6-14/h2-9,15,22,27H,10-11H2,1H3
InChIKey
LXFXQZMGQFNEMQ-UHFFFAOYSA-N
Compound name
3-[5-(3-anilino-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]-6-iodo-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.9947 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.00198 212.6
[M+Na]+ 573.98392 219.5
[M+NH4]+ 569.02852 214.7
[M+K]+ 589.95786 213.1
[M-H]- 549.98742 211.2
[M+Na-2H]- 571.96937 207.6
[M]+ 550.99415 213.0
[M]- 550.99525 213.0
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.