CID 3004971

Nsc665949

Structural Information

Molecular Formula
C19H25N3OS
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NNC(=S)NCC4=CC=CC=C4
InChI
InChI=1S/C19H25N3OS/c23-17(19-9-14-6-15(10-19)8-16(7-14)11-19)21-22-18(24)20-12-13-4-2-1-3-5-13/h1-5,14-16H,6-12H2,(H,21,23)(H2,20,22,24)
InChIKey
VDFMALRIYRBPNL-UHFFFAOYSA-N
Compound name
1-(adamantane-1-carbonylamino)-3-benzylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.17184 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17912 168.9
[M+Na]+ 366.16106 167.0
[M-H]- 342.16456 164.9
[M+NH4]+ 361.20566 188.1
[M+K]+ 382.13500 163.6
[M+H-H2O]+ 326.16910 162.1
[M+HCOO]- 388.17004 172.1
[M+CH3COO]- 402.18569 174.4
[M+Na-2H]- 364.14651 179.7
[M]+ 343.17129 168.2
[M]- 343.17239 168.2
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.