CID 3003277

4-cyano-n-[(4-isopropoxyphenyl)carbamothioyl]benzamide

Structural Information

Molecular Formula
C18H17N3O2S
SMILES
CC(C)OC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H17N3O2S/c1-12(2)23-16-9-7-15(8-10-16)20-18(24)21-17(22)14-5-3-13(11-19)4-6-14/h3-10,12H,1-2H3,(H2,20,21,22,24)
InChIKey
PODNOZNNEAHGPY-UHFFFAOYSA-N
Compound name
4-cyano-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.10416 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11144 190.8
[M+Na]+ 362.09338 197.9
[M-H]- 338.09688 196.1
[M+NH4]+ 357.13798 202.4
[M+K]+ 378.06732 192.7
[M+H-H2O]+ 322.10142 176.1
[M+HCOO]- 384.10236 204.6
[M+CH3COO]- 398.11801 223.0
[M+Na-2H]- 360.07883 189.3
[M]+ 339.10361 186.5
[M]- 339.10471 186.5
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.