CID 64002

Brn 4340414

Structural Information

Molecular Formula
C20H17BrClN5O2S2
SMILES
CC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=NN=C(S3)SCC(CNC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C20H17BrClN5O2S2/c1-11-24-17-7-2-12(21)8-16(17)18(29)27(11)19-25-26-20(31-19)30-10-15(28)9-23-14-5-3-13(22)4-6-14/h2-8,15,23,28H,9-10H2,1H3
InChIKey
OTUPAADDYDGMPJ-UHFFFAOYSA-N
Compound name
6-bromo-3-[5-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.96954 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.97682 194.0
[M+Na]+ 559.95876 200.5
[M+NH4]+ 555.00336 197.4
[M+K]+ 575.93270 197.4
[M-H]- 535.96226 197.1
[M+Na-2H]- 557.94421 199.0
[M]+ 536.96899 195.8
[M]- 536.97009 195.8
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.