CID 3005904

3-nitro-4'-isopropylthiobenzanilide

Structural Information

Molecular Formula
C16H16N2O2S
SMILES
CC(C)C1=CC=C(C=C1)NC(=S)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H16N2O2S/c1-11(2)12-6-8-14(9-7-12)17-16(21)13-4-3-5-15(10-13)18(19)20/h3-11H,1-2H3,(H,17,21)
InChIKey
OLQRXTOSKOCOCR-UHFFFAOYSA-N
Compound name
3-nitro-N-(4-propan-2-ylphenyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.09326 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10054 167.0
[M+Na]+ 323.08248 171.7
[M-H]- 299.08598 173.4
[M+NH4]+ 318.12708 181.0
[M+K]+ 339.05642 162.9
[M+H-H2O]+ 283.09052 163.5
[M+HCOO]- 345.09146 185.5
[M+CH3COO]- 359.10711 200.1
[M+Na-2H]- 321.06793 169.2
[M]+ 300.09271 165.3
[M]- 300.09381 165.3
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.