CID 728738

307526-47-2

Structural Information

Molecular Formula
C17H18N2OS
SMILES
CC1=CC(=C(C(=C1)C)NC(=S)NC(=O)C2=CC=CC=C2)C
InChI
InChI=1S/C17H18N2OS/c1-11-9-12(2)15(13(3)10-11)18-17(21)19-16(20)14-7-5-4-6-8-14/h4-10H,1-3H3,(H2,18,19,20,21)
InChIKey
YHXYWEFRWVSTRI-UHFFFAOYSA-N
Compound name
N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

298.11398 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12126 169.8
[M+Na]+ 321.10320 176.5
[M-H]- 297.10670 176.8
[M+NH4]+ 316.14780 185.3
[M+K]+ 337.07714 171.1
[M+H-H2O]+ 281.11124 162.0
[M+HCOO]- 343.11218 188.4
[M+CH3COO]- 357.12783 208.2
[M+Na-2H]- 319.08865 170.1
[M]+ 298.11343 170.5
[M]- 298.11453 170.5
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

patents stripe