CID 57402586

Chembl1917318

Structural Information

Molecular Formula
C20H20N4O2S2
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NN=C(O2)C3=CC(=CC=C3)NC(=S)N(C)C
InChI
InChI=1S/C20H20N4O2S2/c1-13-7-9-14(10-8-13)17(25)12-28-20-23-22-18(26-20)15-5-4-6-16(11-15)21-19(27)24(2)3/h4-11H,12H2,1-3H3,(H,21,27)
InChIKey
RCPMKWQRFJSCPO-UHFFFAOYSA-N
Compound name
1,1-dimethyl-3-[3-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.10278 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.11006 197.2
[M+Na]+ 435.09200 204.4
[M-H]- 411.09550 206.5
[M+NH4]+ 430.13660 206.4
[M+K]+ 451.06594 199.3
[M+H-H2O]+ 395.10004 188.2
[M+HCOO]- 457.10098 209.3
[M+CH3COO]- 471.11663 228.0
[M+Na-2H]- 433.07745 195.3
[M]+ 412.10223 202.3
[M]- 412.10333 202.3
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.