CID 9570828

P-octyloxybenzaldehyde 3-thiosemicarbazone

Structural Information

Molecular Formula
C16H25N3OS
SMILES
CCCCCCCCOC1=CC=C(C=C1)/C=N/NC(=S)N
InChI
InChI=1S/C16H25N3OS/c1-2-3-4-5-6-7-12-20-15-10-8-14(9-11-15)13-18-19-16(17)21/h8-11,13H,2-7,12H2,1H3,(H3,17,19,21)/b18-13+
InChIKey
GVMNIDVCYDWECX-QGOAFFKASA-N
Compound name
[(E)-(4-octoxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.17184 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.17912 175.1
[M+Na]+ 330.16106 182.9
[M+NH4]+ 325.20566 181.7
[M+K]+ 346.13500 173.7
[M-H]- 306.16456 178.1
[M+Na-2H]- 328.14651 179.2
[M]+ 307.17129 177.1
[M]- 307.17239 177.1
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

No patent data available for this compound.