CID 5383244

101077-36-5

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]+ 291.127396 161.4
[M+Na]+ 313.109338 166.2
[M-H]- 289.112844 164.1
[M+NH4]+ 308.153943 177.9
[M+K]+ 329.083278 162.1
[M+H-H2O]+ 273.117380 153.7
[M+HCOO]- 335.118321 175.1
[M+CH3COO]- 349.133971 171.0
[M+Na-2H]- 311.094786 165.9
[M]+ 290.11957142 159.0
[M]- 290.12066858 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.