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

literature stripe

Patent stripe

patents stripe