CID 2759282

1-hexyl-3-phenyl-2-thiourea

Structural Information

Molecular Formula
C13H20N2S
SMILES
CCCCCCNC(=S)NC1=CC=CC=C1
InChI
InChI=1S/C13H20N2S/c1-2-3-4-8-11-14-13(16)15-12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H2,14,15,16)
InChIKey
WSHZXAKBZYJLTH-UHFFFAOYSA-N
Compound name
1-hexyl-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

236.13472 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14200 155.1
[M+Na]+ 259.12394 159.4
[M-H]- 235.12744 157.8
[M+NH4]+ 254.16854 172.7
[M+K]+ 275.09788 155.0
[M+H-H2O]+ 219.13198 147.8
[M+HCOO]- 281.13292 174.0
[M+CH3COO]- 295.14857 195.6
[M+Na-2H]- 257.10939 157.5
[M]+ 236.13417 155.5
[M]- 236.13527 155.5
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