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 173.9
[M+Na]+ 330.16106 177.3
[M-H]- 306.16456 177.0
[M+NH4]+ 325.20566 188.7
[M+K]+ 346.13500 172.6
[M+H-H2O]+ 290.16910 165.2
[M+HCOO]- 352.17004 194.0
[M+CH3COO]- 366.18569 213.9
[M+Na-2H]- 328.14651 174.2
[M]+ 307.17129 176.4
[M]- 307.17239 176.4
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.