CID 5277324

[4-(1-hexyl-5-bicyclo[3.2.2]nonanyl)phenyl]thiourea

Structural Information

Molecular Formula
C22H34N2S
SMILES
CCCCCCC12CCCC(CC1)(CC2)C3=CC=C(C=C3)NC(=S)N
InChI
InChI=1S/C22H34N2S/c1-2-3-4-5-11-21-12-6-13-22(16-14-21,17-15-21)18-7-9-19(10-8-18)24-20(23)25/h7-10H,2-6,11-17H2,1H3,(H3,23,24,25)
InChIKey
ASGCIWRFSQZZTA-UHFFFAOYSA-N
Compound name
[4-(5-hexyl-1-bicyclo[3.2.2]nonanyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.24426 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.25154 195.7
[M+Na]+ 381.23348 199.5
[M-H]- 357.23698 196.8
[M+NH4]+ 376.27808 213.4
[M+K]+ 397.20742 193.9
[M+H-H2O]+ 341.24152 193.8
[M+HCOO]- 403.24246 200.9
[M+CH3COO]- 417.25811 201.0
[M+Na-2H]- 379.21893 200.7
[M]+ 358.24371 193.6
[M]- 358.24481 193.6
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.