CID 5277307

(4-pentylphenyl)thiourea

Structural Information

Molecular Formula
C12H18N2S
SMILES
CCCCCC1=CC=C(C=C1)NC(=S)N
InChI
InChI=1S/C12H18N2S/c1-2-3-4-5-10-6-8-11(9-7-10)14-12(13)15/h6-9H,2-5H2,1H3,(H3,13,14,15)
InChIKey
QRMAQPKLEOPEER-UHFFFAOYSA-N
Compound name
(4-pentylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

222.11906 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.12634 150.8
[M+Na]+ 245.10828 156.3
[M-H]- 221.11178 153.5
[M+NH4]+ 240.15288 168.9
[M+K]+ 261.08222 151.8
[M+H-H2O]+ 205.11632 143.9
[M+HCOO]- 267.11726 169.4
[M+CH3COO]- 281.13291 193.7
[M+Na-2H]- 243.09373 152.0
[M]+ 222.11851 150.3
[M]- 222.11961 150.3
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.