CID 57397406

Chembl1917314

Structural Information

Molecular Formula
C19H17BrN4O3S2
SMILES
C1=CC(=CC(=C1)NC(=S)NCCO)C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H17BrN4O3S2/c20-14-6-4-12(5-7-14)16(26)11-29-19-24-23-17(27-19)13-2-1-3-15(10-13)22-18(28)21-8-9-25/h1-7,10,25H,8-9,11H2,(H2,21,22,28)
InChIKey
FIJVTJOQKUFTEP-UHFFFAOYSA-N
Compound name
1-[3-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.99255 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.99983 185.7
[M+Na]+ 514.98177 195.2
[M-H]- 490.98527 194.5
[M+NH4]+ 510.02637 194.7
[M+K]+ 530.95571 181.0
[M+H-H2O]+ 474.98981 183.7
[M+HCOO]- 536.99075 195.2
[M+CH3COO]- 551.00640 196.0
[M+Na-2H]- 512.96722 188.1
[M]+ 491.99200 207.1
[M]- 491.99310 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.