CID 6857312

1-(3-bicyclo[2.2.2]octanyl)-1-methyl-3-[(e)-1-(2-pyridyl)ethylideneamino]thiourea

Structural Information

Molecular Formula
C17H24N4S
SMILES
C/C(=N\NC(=S)N(C)C1CC2CCC1CC2)/C3=CC=CC=N3
InChI
InChI=1S/C17H24N4S/c1-12(15-5-3-4-10-18-15)19-20-17(22)21(2)16-11-13-6-8-14(16)9-7-13/h3-5,10,13-14,16H,6-9,11H2,1-2H3,(H,20,22)/b19-12+
InChIKey
INQQZMLLTZAJRJ-XDHOZWIPSA-N
Compound name
1-(2-bicyclo[2.2.2]octanyl)-1-methyl-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.17218 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17946 167.2
[M+Na]+ 339.16140 167.1
[M-H]- 315.16490 166.3
[M+NH4]+ 334.20600 185.0
[M+K]+ 355.13534 165.1
[M+H-H2O]+ 299.16944 159.9
[M+HCOO]- 361.17038 175.0
[M+CH3COO]- 375.18603 174.5
[M+Na-2H]- 337.14685 175.4
[M]+ 316.17163 168.1
[M]- 316.17273 168.1
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.