CID 16727843

1-(2-adamantyl)-3-[(4-nitrobenzoyl)amino]thiourea

Structural Information

Molecular Formula
C18H22N4O3S
SMILES
C1C2CC3CC1CC(C2)C3NC(=S)NNC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H22N4O3S/c23-17(12-1-3-15(4-2-12)22(24)25)20-21-18(26)19-16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2,(H,20,23)(H2,19,21,26)
InChIKey
LJILQCNGUJFSFV-UHFFFAOYSA-N
Compound name
1-(2-adamantyl)-3-[(4-nitrobenzoyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.14127 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14855 165.5
[M+Na]+ 397.13049 161.5
[M-H]- 373.13399 161.5
[M+NH4]+ 392.17509 180.3
[M+K]+ 413.10443 155.7
[M+H-H2O]+ 357.13853 163.5
[M+HCOO]- 419.13947 169.7
[M+CH3COO]- 433.15512 222.7
[M+Na-2H]- 395.11594 177.5
[M]+ 374.14072 163.4
[M]- 374.14182 163.4
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

No patent data available for this compound.