CID 9569873

Nsc622624

Structural Information

Molecular Formula
C18H23N3S
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=S)N/N=C/C4=CC=CC=C4
InChI
InChI=1S/C18H23N3S/c22-17(21-19-12-13-4-2-1-3-5-13)20-18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,12,14-16H,6-11H2,(H2,20,21,22)/b19-12+
InChIKey
BWRCFVJIJQGTIW-XDHOZWIPSA-N
Compound name
1-(1-adamantyl)-3-[(E)-benzylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.16125 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16853 161.1
[M+Na]+ 336.15047 160.7
[M-H]- 312.15397 158.9
[M+NH4]+ 331.19507 182.4
[M+K]+ 352.12441 156.8
[M+H-H2O]+ 296.15851 153.7
[M+HCOO]- 358.15945 167.1
[M+CH3COO]- 372.17510 168.0
[M+Na-2H]- 334.13592 173.2
[M]+ 313.16070 161.0
[M]- 313.16180 161.0
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.