CID 9554690

Nsc99706

Structural Information

Molecular Formula
C17H23N5OS
SMILES
CC(=O)NC1=CC=C(C=C1)/C=N/NC(=S)NC2CN3CCC2CC3
InChI
InChI=1S/C17H23N5OS/c1-12(23)19-15-4-2-13(3-5-15)10-18-21-17(24)20-16-11-22-8-6-14(16)7-9-22/h2-5,10,14,16H,6-9,11H2,1H3,(H,19,23)(H2,20,21,24)/b18-10+
InChIKey
HYRFGBGTRZFUDR-VCHYOVAHSA-N
Compound name
N-[4-[(E)-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.16232 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.16960 169.1
[M+Na]+ 368.15154 169.3
[M-H]- 344.15504 167.0
[M+NH4]+ 363.19614 185.0
[M+K]+ 384.12548 166.4
[M+H-H2O]+ 328.15958 162.3
[M+HCOO]- 390.16052 178.0
[M+CH3COO]- 404.17617 175.9
[M+Na-2H]- 366.13699 179.1
[M]+ 345.16177 169.5
[M]- 345.16287 169.5
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.