CID 9928172

Schembl6816273

Structural Information

Molecular Formula
C17H16ClN3OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)C=C)Cl
InChI
InChI=1S/C17H16ClN3OS/c1-3-12-4-5-15(10-16(12)18)21-17(23)20-14-8-6-13(7-9-14)19-11(2)22/h3-10H,1H2,2H3,(H,19,22)(H2,20,21,23)
InChIKey
VSDYXOSAMMYMII-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-ethenylphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

345.07025 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07753 180.0
[M+Na]+ 368.05947 186.6
[M-H]- 344.06297 186.7
[M+NH4]+ 363.10407 193.9
[M+K]+ 384.03341 179.0
[M+H-H2O]+ 328.06751 172.8
[M+HCOO]- 390.06845 195.2
[M+CH3COO]- 404.08410 216.2
[M+Na-2H]- 366.04492 180.3
[M]+ 345.06970 181.5
[M]- 345.07080 181.5
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.