CID 64045

Brn 4340940

Structural Information

Molecular Formula
C20H16Br2ClN5O2S2
SMILES
CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=NN=C(S3)SCC(CNC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C20H16Br2ClN5O2S2/c1-10-25-17-15(6-11(21)7-16(17)22)18(30)28(10)19-26-27-20(32-19)31-9-14(29)8-24-13-4-2-12(23)3-5-13/h2-7,14,24,29H,8-9H2,1H3
InChIKey
RJGIFSFDSBZSEV-UHFFFAOYSA-N
Compound name
6,8-dibromo-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

614.88007 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.88735 180.8
[M+Na]+ 637.86929 178.2
[M+NH4]+ 632.91389 181.8
[M+K]+ 653.84323 182.5
[M-H]- 613.87279 183.0
[M+Na-2H]- 635.85474 183.2
[M]+ 614.87952 180.7
[M]- 614.88062 180.7
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.