CID 3005909

3-bromo-n-(4-butylphenyl)benzenecarbothioamide

Structural Information

Molecular Formula
C17H18BrNS
SMILES
CCCCC1=CC=C(C=C1)NC(=S)C2=CC(=CC=C2)Br
InChI
InChI=1S/C17H18BrNS/c1-2-3-5-13-8-10-16(11-9-13)19-17(20)14-6-4-7-15(18)12-14/h4,6-12H,2-3,5H2,1H3,(H,19,20)
InChIKey
GUVQWIQOUUONLY-UHFFFAOYSA-N
Compound name
3-bromo-N-(4-butylphenyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.03433 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.04161 165.7
[M+Na]+ 370.02355 175.6
[M-H]- 346.02705 174.5
[M+NH4]+ 365.06815 183.3
[M+K]+ 385.99749 161.3
[M+H-H2O]+ 330.03159 164.3
[M+HCOO]- 392.03253 181.9
[M+CH3COO]- 406.04818 209.7
[M+Na-2H]- 368.00900 168.9
[M]+ 347.03378 185.3
[M]- 347.03488 185.3
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.