CID 3005903

3-bromo-4'-isopropylthiobenzanilide

Structural Information

Molecular Formula
C16H16BrNS
SMILES
CC(C)C1=CC=C(C=C1)NC(=S)C2=CC(=CC=C2)Br
InChI
InChI=1S/C16H16BrNS/c1-11(2)12-6-8-15(9-7-12)18-16(19)13-4-3-5-14(17)10-13/h3-11H,1-2H3,(H,18,19)
InChIKey
VFASLEPLAYUEPW-UHFFFAOYSA-N
Compound name
3-bromo-N-(4-propan-2-ylphenyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.01868 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.02596 161.7
[M+Na]+ 356.00790 171.7
[M-H]- 332.01140 170.8
[M+NH4]+ 351.05250 179.7
[M+K]+ 371.98184 158.1
[M+H-H2O]+ 316.01594 160.6
[M+HCOO]- 378.01688 177.3
[M+CH3COO]- 392.03253 207.7
[M+Na-2H]- 353.99335 164.4
[M]+ 333.01813 180.5
[M]- 333.01923 180.5
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.