CID 57390321

Chembl1917142

Structural Information

Molecular Formula
C14H16N4O2S2
SMILES
C=CCSC1=NN=C(O1)C2=CC=C(C=C2)NC(=S)NCCO
InChI
InChI=1S/C14H16N4O2S2/c1-2-9-22-14-18-17-12(20-14)10-3-5-11(6-4-10)16-13(21)15-7-8-19/h2-6,19H,1,7-9H2,(H2,15,16,21)
InChIKey
NVTRYWRDQFQLGY-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-3-[4-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.07147 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07875 174.2
[M+Na]+ 359.06069 181.5
[M-H]- 335.06419 177.6
[M+NH4]+ 354.10529 185.5
[M+K]+ 375.03463 175.2
[M+H-H2O]+ 319.06873 166.4
[M+HCOO]- 381.06967 185.9
[M+CH3COO]- 395.08532 207.2
[M+Na-2H]- 357.04614 174.3
[M]+ 336.07092 176.8
[M]- 336.07202 176.8
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.