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 162.9
[M+Na]+ 603.90829 175.5
[M-H]- 579.91179 171.3
[M+NH4]+ 598.95289 172.3
[M+K]+ 619.88223 158.3
[M+H-H2O]+ 563.91633 171.6
[M+HCOO]- 625.91727 169.3
[M+CH3COO]- 639.93292 174.6
[M+Na-2H]- 601.89374 168.7
[M]+ 580.91852 201.4
[M]- 580.91962 201.4
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.