CID 3038091

18010-72-5

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

6
Patents

256.10342 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11070 157.9
[M+Na]+ 279.09264 163.5
[M-H]- 255.09614 162.8
[M+NH4]+ 274.13724 173.3
[M+K]+ 295.06658 158.4
[M+H-H2O]+ 239.10068 149.6
[M+HCOO]- 301.10162 174.7
[M+CH3COO]- 315.11727 196.4
[M+Na-2H]- 277.07809 160.8
[M]+ 256.10287 157.4
[M]- 256.10397 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