CID 9573694

Nsc301055

Structural Information

Molecular Formula
C18H24N4S
SMILES
C/C(=N\NC(=S)NC12CC3CC(C1)CC(C3)C2)/C4=CC=CC=N4
InChI
InChI=1S/C18H24N4S/c1-12(16-4-2-3-5-19-16)21-22-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3,(H2,20,22,23)/b21-12+
InChIKey
ZYVLAEATQIUMQN-CIAFOILYSA-N
Compound name
1-(1-adamantyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

328.17218 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17946 165.6
[M+Na]+ 351.16140 164.8
[M-H]- 327.16490 162.0
[M+NH4]+ 346.20600 184.9
[M+K]+ 367.13534 161.6
[M+H-H2O]+ 311.16944 157.7
[M+HCOO]- 373.17038 169.4
[M+CH3COO]- 387.18603 171.6
[M+Na-2H]- 349.14685 176.9
[M]+ 328.17163 165.5
[M]- 328.17273 165.5
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.