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 172.9
[M+Na]+ 346.11959 176.2
[M-H]- 322.12309 178.7
[M+NH4]+ 341.16419 187.3
[M+K]+ 362.09353 179.3
[M+H-H2O]+ 306.12763 165.8
[M+HCOO]- 368.12857 190.0
[M+CH3COO]- 382.14422 216.8
[M+Na-2H]- 344.10504 173.4
[M]+ 323.12982 171.9
[M]- 323.13092 171.9
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.