CID 6509842

Acetophenone, 5'-amino-2'-(octyloxy)-, thiosemicarbazone

Structural Information

Molecular Formula
C17H28N4OS
SMILES
CCCCCCCCOC1=C(C=C(C=C1)N)/C(=N\NC(=S)N)/C
InChI
InChI=1S/C17H28N4OS/c1-3-4-5-6-7-8-11-22-16-10-9-14(18)12-15(16)13(2)20-21-17(19)23/h9-10,12H,3-8,11,18H2,1-2H3,(H3,19,21,23)/b20-13-
InChIKey
MAGLAWWHGUHGCI-MOSHPQCFSA-N
Compound name
[(Z)-1-(5-amino-2-octoxyphenyl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1984 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.205676 182.3
[M+Na]+ 359.187618 185.0
[M-H]- 335.191124 185.0
[M+NH4]+ 354.232223 195.4
[M+K]+ 375.161558 180.3
[M+H-H2O]+ 319.195660 173.3
[M+HCOO]- 381.196601 201.2
[M+CH3COO]- 395.212251 223.6
[M+Na-2H]- 357.173066 179.9
[M]+ 336.19785142 183.2
[M]- 336.19894858 183.2
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.