CID 3008830

Phi-611r

Structural Information

Molecular Formula
C13H15N3S2
SMILES
CC1=CSC(=N1)NC(=S)N[C@H](C)C2=CC=CC=C2
InChI
InChI=1S/C13H15N3S2/c1-9-8-18-13(14-9)16-12(17)15-10(2)11-6-4-3-5-7-11/h3-8,10H,1-2H3,(H2,14,15,16,17)/t10-/m1/s1
InChIKey
NMOMQQDLQSTYPH-SNVBAGLBSA-N
Compound name
1-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-phenylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

277.07074 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.07802 160.5
[M+Na]+ 300.05996 167.6
[M-H]- 276.06346 165.9
[M+NH4]+ 295.10456 177.3
[M+K]+ 316.03390 161.8
[M+H-H2O]+ 260.06800 153.2
[M+HCOO]- 322.06894 174.0
[M+CH3COO]- 336.08459 200.2
[M+Na-2H]- 298.04541 160.1
[M]+ 277.07019 160.9
[M]- 277.07129 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

literature stripe

Patent stripe

No patent data available for this compound.