CID 3001017

Nsc659985

Structural Information

Molecular Formula
C18H17N3O2S
SMILES
CC(=O)NNC(=S)N/C=C(\C1=CC=CC=C1)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H17N3O2S/c1-13(22)20-21-18(24)19-12-16(14-8-4-2-5-9-14)17(23)15-10-6-3-7-11-15/h2-12H,1H3,(H,20,22)(H2,19,21,24)/b16-12+
InChIKey
BYPYEAXSKPJHRM-FOWTUZBSSA-N
Compound name
1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.10416 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11144 180.6
[M+Na]+ 362.09338 183.1
[M-H]- 338.09688 186.2
[M+NH4]+ 357.13798 192.6
[M+K]+ 378.06732 178.0
[M+H-H2O]+ 322.10142 171.8
[M+HCOO]- 384.10236 198.4
[M+CH3COO]- 398.11801 213.8
[M+Na-2H]- 360.07883 181.1
[M]+ 339.10361 178.3
[M]- 339.10471 178.3
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.