CID 3001108

Pt-317

Structural Information

Molecular Formula
C15H19N3S2
SMILES
CC(C)C1=CSC(=N1)NC(=S)NCCC2=CC=CC=C2
InChI
InChI=1S/C15H19N3S2/c1-11(2)13-10-20-15(17-13)18-14(19)16-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H2,16,17,18,19)
InChIKey
WXIISNREJKBCAO-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

305.10205 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10933 168.7
[M+Na]+ 328.09127 174.8
[M-H]- 304.09477 173.7
[M+NH4]+ 323.13587 184.4
[M+K]+ 344.06521 168.7
[M+H-H2O]+ 288.09931 161.0
[M+HCOO]- 350.10025 181.6
[M+CH3COO]- 364.11590 206.0
[M+Na-2H]- 326.07672 167.5
[M]+ 305.10150 169.7
[M]- 305.10260 169.7
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.