CID 3005933

1-(adamantane-1-carbonylamino)-3-(2,4-dichlorophenyl)thiourea

Structural Information

Molecular Formula
C18H21Cl2N3OS
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NNC(=S)NC4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C18H21Cl2N3OS/c19-13-1-2-15(14(20)6-13)21-17(25)23-22-16(24)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H,22,24)(H2,21,23,25)
InChIKey
YNENXZOYBROVAC-UHFFFAOYSA-N
Compound name
1-(adamantane-1-carbonylamino)-3-(2,4-dichlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.07825 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.08553 181.1
[M+Na]+ 420.06747 182.7
[M-H]- 396.07097 177.7
[M+NH4]+ 415.11207 200.3
[M+K]+ 436.04141 177.8
[M+H-H2O]+ 380.07551 177.7
[M+HCOO]- 442.07645 176.2
[M+CH3COO]- 456.09210 186.7
[M+Na-2H]- 418.05292 189.8
[M]+ 397.07770 184.7
[M]- 397.07880 184.7
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

No patent data available for this compound.