CID 6507216

2,3-dimethoxy-4-hydroxy-6-semicarbazonobenzocycloheptane

Structural Information

Molecular Formula
C14H19N3O4
SMILES
COC1=C(C(=C2C/C(=N\NC(=O)N)/CCCC2=C1)O)OC
InChI
InChI=1S/C14H19N3O4/c1-20-11-6-8-4-3-5-9(16-17-14(15)19)7-10(8)12(18)13(11)21-2/h6,18H,3-5,7H2,1-2H3,(H3,15,17,19)/b16-9-
InChIKey
VHJGHSLTPVSPIB-SXGWCWSVSA-N
Compound name
[(Z)-(4-hydroxy-2,3-dimethoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.13754 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.14482 163.5
[M+Na]+ 316.12676 167.7
[M-H]- 292.13026 168.8
[M+NH4]+ 311.17136 178.2
[M+K]+ 332.10070 171.8
[M+H-H2O]+ 276.13480 156.8
[M+HCOO]- 338.13574 185.2
[M+CH3COO]- 352.15139 210.6
[M+Na-2H]- 314.11221 166.4
[M]+ 293.13699 160.1
[M]- 293.13809 160.1
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.