CID 3001167

149486-23-7

Structural Information

Molecular Formula
C13H15N3S2
SMILES
CC1=CC=CC=C1CCNC(=S)NC2=NC=CS2
InChI
InChI=1S/C13H15N3S2/c1-10-4-2-3-5-11(10)6-7-14-12(17)16-13-15-8-9-18-13/h2-5,8-9H,6-7H2,1H3,(H2,14,15,16,17)
InChIKey
VTSYVNSWDAGAAS-UHFFFAOYSA-N
Compound name
1-[2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
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 159.6
[M+Na]+ 300.05996 167.1
[M-H]- 276.06346 164.9
[M+NH4]+ 295.10456 176.6
[M+K]+ 316.03390 160.8
[M+H-H2O]+ 260.06800 152.2
[M+HCOO]- 322.06894 174.3
[M+CH3COO]- 336.08459 170.7
[M+Na-2H]- 298.04541 160.2
[M]+ 277.07019 160.5
[M]- 277.07129 160.5
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

patents stripe