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 201.2
[M+Na]+ 573.98392 205.1
[M-H]- 549.98742 199.1
[M+NH4]+ 569.02852 204.1
[M+K]+ 589.95786 202.0
[M+H-H2O]+ 533.99196 189.3
[M+HCOO]- 595.99290 206.4
[M+CH3COO]- 610.00855 205.5
[M+Na-2H]- 571.96937 191.8
[M]+ 550.99415 204.0
[M]- 550.99525 204.0
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.