CID 3004969

Nsc665947

Structural Information

Molecular Formula
C18H23N3OS
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NNC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C18H23N3OS/c22-16(20-21-17(23)19-15-4-2-1-3-5-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h1-5,12-14H,6-11H2,(H,20,22)(H2,19,21,23)
InChIKey
FHEDTWXEHBPTNW-UHFFFAOYSA-N
Compound name
1-(adamantane-1-carbonylamino)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

329.1562 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.16348 164.7
[M+Na]+ 352.14542 163.4
[M-H]- 328.14892 161.0
[M+NH4]+ 347.19002 184.5
[M+K]+ 368.11936 160.1
[M+H-H2O]+ 312.15346 158.1
[M+HCOO]- 374.15440 168.3
[M+CH3COO]- 388.17005 170.7
[M+Na-2H]- 350.13087 176.0
[M]+ 329.15565 163.8
[M]- 329.15675 163.8
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

patents stripe