CID 3005905

N-(4-butylphenyl)benzenecarbothioamide

Structural Information

Molecular Formula
C17H19NS
SMILES
CCCCC1=CC=C(C=C1)NC(=S)C2=CC=CC=C2
InChI
InChI=1S/C17H19NS/c1-2-3-7-14-10-12-16(13-11-14)18-17(19)15-8-5-4-6-9-15/h4-6,8-13H,2-3,7H2,1H3,(H,18,19)
InChIKey
STUGJEYPZBLFNI-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

269.1238 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13108 162.4
[M+Na]+ 292.11302 168.3
[M-H]- 268.11652 168.6
[M+NH4]+ 287.15762 179.0
[M+K]+ 308.08696 162.4
[M+H-H2O]+ 252.12106 154.7
[M+HCOO]- 314.12200 180.8
[M+CH3COO]- 328.13765 200.1
[M+Na-2H]- 290.09847 164.5
[M]+ 269.12325 163.0
[M]- 269.12435 163.0
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

patents stripe