CID 3004970

Nsc665948

Structural Information

Molecular Formula
C18H22ClN3OS
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NNC(=S)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H22ClN3OS/c19-14-1-3-15(4-2-14)20-17(24)22-21-16(23)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,21,23)(H2,20,22,24)
InChIKey
DMVXCEBKPSNZAK-UHFFFAOYSA-N
Compound name
1-(adamantane-1-carbonylamino)-3-(4-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.11722 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12450 173.5
[M+Na]+ 386.10644 173.8
[M-H]- 362.10994 170.2
[M+NH4]+ 381.15104 193.3
[M+K]+ 402.08038 169.5
[M+H-H2O]+ 346.11448 168.5
[M+HCOO]- 408.11542 173.0
[M+CH3COO]- 422.13107 179.4
[M+Na-2H]- 384.09189 183.7
[M]+ 363.11667 175.3
[M]- 363.11777 175.3
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.