CID 3038091

Nicotinamide, n-(alpha-methylphenethyl)thio-

Structural Information

Molecular Formula
C15H16N2S
SMILES
CC(CC1=CC=CC=C1)NC(=S)C2=CN=CC=C2
InChI
InChI=1S/C15H16N2S/c1-12(10-13-6-3-2-4-7-13)17-15(18)14-8-5-9-16-11-14/h2-9,11-12H,10H2,1H3,(H,17,18)
InChIKey
MHFWNCHPSFKJJY-UHFFFAOYSA-N
Compound name
N-(1-phenylpropan-2-yl)pyridine-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

256.10342 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.110696 157.9
[M+Na]+ 279.092638 163.5
[M-H]- 255.096144 162.8
[M+NH4]+ 274.137243 173.3
[M+K]+ 295.066578 158.4
[M+H-H2O]+ 239.100680 149.6
[M+HCOO]- 301.101621 174.7
[M+CH3COO]- 315.117271 196.4
[M+Na-2H]- 277.078086 160.8
[M]+ 256.10287142 157.4
[M]- 256.10396858 157.4
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

patents stripe