CID 3004876

Nsc660004

Structural Information

Molecular Formula
C19H18N2OS
SMILES
C=CCNC(=S)N/C=C(\C1=CC=CC=C1)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H18N2OS/c1-2-13-20-19(23)21-14-17(15-9-5-3-6-10-15)18(22)16-11-7-4-8-12-16/h2-12,14H,1,13H2,(H2,20,21,23)/b17-14+
InChIKey
PDABFQOYAKPCCY-SAPNQHFASA-N
Compound name
1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.11398 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12126 177.6
[M+Na]+ 345.10320 180.9
[M-H]- 321.10670 183.1
[M+NH4]+ 340.14780 190.8
[M+K]+ 361.07714 174.3
[M+H-H2O]+ 305.11124 169.1
[M+HCOO]- 367.11218 195.0
[M+CH3COO]- 381.12783 209.9
[M+Na-2H]- 343.08865 177.9
[M]+ 322.11343 175.7
[M]- 322.11453 175.7
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.