CID 5226515

1,1-diisopropyl-3-phenyl-2-thiourea

Structural Information

Molecular Formula
C13H20N2S
SMILES
CC(C)N(C(C)C)C(=S)NC1=CC=CC=C1
InChI
InChI=1S/C13H20N2S/c1-10(2)15(11(3)4)13(16)14-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,14,16)
InChIKey
ROCDAFMDZLDGDA-UHFFFAOYSA-N
Compound name
3-phenyl-1,1-di(propan-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

236.13472 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14200 156.9
[M+Na]+ 259.12394 160.7
[M-H]- 235.12744 161.3
[M+NH4]+ 254.16854 175.0
[M+K]+ 275.09788 158.9
[M+H-H2O]+ 219.13198 149.6
[M+HCOO]- 281.13292 174.1
[M+CH3COO]- 295.14857 200.8
[M+Na-2H]- 257.10939 156.3
[M]+ 236.13417 157.4
[M]- 236.13527 157.4
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