CID 3008839

1-(5-methyl-2-pyridyl)-3-[(1s)-1-phenylethyl]thiourea

Structural Information

Molecular Formula
C15H17N3S
SMILES
CC1=CN=C(C=C1)NC(=S)N[C@@H](C)C2=CC=CC=C2
InChI
InChI=1S/C15H17N3S/c1-11-8-9-14(16-10-11)18-15(19)17-12(2)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H2,16,17,18,19)/t12-/m0/s1
InChIKey
GVTZDCTWIVXPEZ-LBPRGKRZSA-N
Compound name
1-(5-methylpyridin-2-yl)-3-[(1S)-1-phenylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

271.11432 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12160 161.8
[M+Na]+ 294.10354 167.5
[M-H]- 270.10704 167.0
[M+NH4]+ 289.14814 176.6
[M+K]+ 310.07748 162.3
[M+H-H2O]+ 254.11158 153.4
[M+HCOO]- 316.11252 179.6
[M+CH3COO]- 330.12817 201.8
[M+Na-2H]- 292.08899 164.7
[M]+ 271.11377 160.9
[M]- 271.11487 160.9
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.