CID 3005901

3-methyl-4'-isopropylthiobenzanilide

Structural Information

Molecular Formula
C17H19NS
SMILES
CC1=CC(=CC=C1)C(=S)NC2=CC=C(C=C2)C(C)C
InChI
InChI=1S/C17H19NS/c1-12(2)14-7-9-16(10-8-14)18-17(19)15-6-4-5-13(3)11-15/h4-12H,1-3H3,(H,18,19)
InChIKey
IAPVQZGRNRLMIE-UHFFFAOYSA-N
Compound name
3-methyl-N-(4-propan-2-ylphenyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.1238 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13108 162.3
[M+Na]+ 292.11302 168.7
[M-H]- 268.11652 169.0
[M+NH4]+ 287.15762 179.1
[M+K]+ 308.08696 163.4
[M+H-H2O]+ 252.12106 154.9
[M+HCOO]- 314.12200 179.6
[M+CH3COO]- 328.13765 202.0
[M+Na-2H]- 290.09847 162.6
[M]+ 269.12325 162.7
[M]- 269.12435 162.7
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

No patent data available for this compound.