CID 57393849

Chembl1917147

Structural Information

Molecular Formula
C15H14N6O2S2
SMILES
C1=CN=C(N=C1)SC2=NN=C(O2)C3=CC=C(C=C3)NC(=S)NCCO
InChI
InChI=1S/C15H14N6O2S2/c22-9-8-16-13(24)19-11-4-2-10(3-5-11)12-20-21-15(23-12)25-14-17-6-1-7-18-14/h1-7,22H,8-9H2,(H2,16,19,24)
InChIKey
IVOJBOOSTIGJKL-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-3-[4-(5-pyrimidin-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.06198 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.06926 178.3
[M+Na]+ 397.05120 187.0
[M-H]- 373.05470 182.9
[M+NH4]+ 392.09580 185.3
[M+K]+ 413.02514 180.0
[M+H-H2O]+ 357.05924 169.6
[M+HCOO]- 419.06018 189.0
[M+CH3COO]- 433.07583 187.1
[M+Na-2H]- 395.03665 180.8
[M]+ 374.06143 180.6
[M]- 374.06253 180.6
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.