CID 63688

Brn 4339724

Structural Information

Molecular Formula
C21H20IN5O2S2
SMILES
CC1=CC=C(C=C1)NCC(CSC2=NN=C(S2)N3C(=NC4=C(C3=O)C=C(C=C4)I)C)O
InChI
InChI=1S/C21H20IN5O2S2/c1-12-3-6-15(7-4-12)23-10-16(28)11-30-21-26-25-20(31-21)27-13(2)24-18-8-5-14(22)9-17(18)19(27)29/h3-9,16,23,28H,10-11H2,1-2H3
InChIKey
FIPQRKHAHJBQIC-UHFFFAOYSA-N
Compound name
3-[5-[2-hydroxy-3-(4-methylanilino)propyl]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

565.0103 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.01758 206.0
[M+Na]+ 587.99952 210.0
[M-H]- 564.00302 204.0
[M+NH4]+ 583.04412 208.5
[M+K]+ 603.97346 206.7
[M+H-H2O]+ 548.00756 194.0
[M+HCOO]- 610.00850 210.7
[M+CH3COO]- 624.02415 210.0
[M+Na-2H]- 585.98497 195.4
[M]+ 565.00975 209.4
[M]- 565.01085 209.4
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.