CID 57392087

Chembl1917141

Structural Information

Molecular Formula
C19H18N4O3S2
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NN=C(O2)C3=CC=C(C=C3)NC(=S)NCCO
InChI
InChI=1S/C19H18N4O3S2/c24-11-10-20-18(27)21-15-8-6-14(7-9-15)17-22-23-19(26-17)28-12-16(25)13-4-2-1-3-5-13/h1-9,24H,10-12H2,(H2,20,21,27)
InChIKey
OQWVKJMEWFYFJK-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-3-[4-(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.08203 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08931 192.7
[M+Na]+ 437.07125 198.7
[M-H]- 413.07475 199.0
[M+NH4]+ 432.11585 200.2
[M+K]+ 453.04519 192.2
[M+H-H2O]+ 397.07929 184.1
[M+HCOO]- 459.08023 203.7
[M+CH3COO]- 473.09588 200.7
[M+Na-2H]- 435.05670 192.9
[M]+ 414.08148 195.5
[M]- 414.08258 195.5
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.