CID 5383244

1-keto-9-methoxyjulolidine thiosemicarbazone

Structural Information

Molecular Formula
C14H18N4OS
SMILES
COC1=CC2=C3C(=C1)/C(=N/NC(=S)N)/CCN3CCC2
InChI
InChI=1S/C14H18N4OS/c1-19-10-7-9-3-2-5-18-6-4-12(16-17-14(15)20)11(8-10)13(9)18/h7-8H,2-6H2,1H3,(H3,15,17,20)/b16-12+
InChIKey
SRUGIFQLVCSSQO-FOWTUZBSSA-N
Compound name
[(E)-(7-methoxy-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-ylidene)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.12012 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12740 161.4
[M+Na]+ 313.10934 166.2
[M-H]- 289.11284 164.1
[M+NH4]+ 308.15394 177.9
[M+K]+ 329.08328 162.1
[M+H-H2O]+ 273.11738 153.7
[M+HCOO]- 335.11832 175.1
[M+CH3COO]- 349.13397 171.0
[M+Na-2H]- 311.09479 165.9
[M]+ 290.11957 159.0
[M]- 290.12067 159.0
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.