CID 63331

Brn 4340044

Structural Information

Molecular Formula
C20H17Br2N5O2S2
SMILES
CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=NN=C(S3)SCC(CNC4=CC=CC=C4)O
InChI
InChI=1S/C20H17Br2N5O2S2/c1-11-24-17-15(7-12(21)8-16(17)22)18(29)27(11)19-25-26-20(31-19)30-10-14(28)9-23-13-5-3-2-4-6-13/h2-8,14,23,28H,9-10H2,1H3
InChIKey
IHRMKSGJKPFHBB-UHFFFAOYSA-N
Compound name
3-[5-(3-anilino-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]-6,8-dibromo-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.91907 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.92635 173.6
[M+Na]+ 603.90829 170.4
[M+NH4]+ 598.95289 174.6
[M+K]+ 619.88223 175.5
[M-H]- 579.91179 175.8
[M+Na-2H]- 601.89374 176.5
[M]+ 580.91852 173.3
[M]- 580.91962 173.3
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.