CID 6509883

6-thiosemicarbazono-2,3,4-trimethoxybenzocycloheptane

Structural Information

Molecular Formula
C15H21N3O3S
SMILES
COC1=C(C(=C2C/C(=N\NC(=S)N)/CCCC2=C1)OC)OC
InChI
InChI=1S/C15H21N3O3S/c1-19-12-7-9-5-4-6-10(17-18-15(16)22)8-11(9)13(20-2)14(12)21-3/h7H,4-6,8H2,1-3H3,(H3,16,18,22)/b17-10-
InChIKey
XXDOBLSPYAARGH-YVLHZVERSA-N
Compound name
[(Z)-(2,3,4-trimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.13037 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13765 173.2
[M+Na]+ 346.11959 179.6
[M+NH4]+ 341.16419 179.2
[M+K]+ 362.09353 174.1
[M-H]- 322.12309 175.6
[M+Na-2H]- 344.10504 175.9
[M]+ 323.12982 174.9
[M]- 323.13092 174.9
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.