CID 16727842

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

Structural Information

Molecular Formula
C18H22BrN3OS
SMILES
C1C2CC3CC1CC(C2)C3NC(=S)NNC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C18H22BrN3OS/c19-15-3-1-12(2-4-15)17(23)21-22-18(24)20-16-13-6-10-5-11(8-13)9-14(16)7-10/h1-4,10-11,13-14,16H,5-9H2,(H,21,23)(H2,20,22,24)
InChIKey
PEPGSTSBCGRMRX-UHFFFAOYSA-N
Compound name
1-(2-adamantyl)-3-[(4-bromobenzoyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.0667 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.07398 172.8
[M+Na]+ 430.05592 174.3
[M-H]- 406.05942 171.9
[M+NH4]+ 425.10052 191.2
[M+K]+ 446.02986 163.9
[M+H-H2O]+ 390.06396 172.0
[M+HCOO]- 452.06490 174.8
[M+CH3COO]- 466.08055 180.0
[M+Na-2H]- 428.04137 182.2
[M]+ 407.06615 189.4
[M]- 407.06725 189.4
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.