CID 372826

Nsc648487

Structural Information

Molecular Formula
C23H22N2O6S
SMILES
COC1=C(C=C2C(=C1)CC(C2=O)C3=C(C(=O)C4=CC(=C(C=C43)OC)OC)SC(=N)N)OC
InChI
InChI=1S/C23H22N2O6S/c1-28-15-6-10-5-14(20(26)11(10)7-16(15)29-2)19-12-8-17(30-3)18(31-4)9-13(12)21(27)22(19)32-23(24)25/h6-9,14H,5H2,1-4H3,(H3,24,25)
InChIKey
WDONEALTMZEBQP-UHFFFAOYSA-N
Compound name
[1-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)-5,6-dimethoxy-3-oxoinden-2-yl] carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.11984 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.12712 206.3
[M+Na]+ 477.10906 215.2
[M-H]- 453.11256 215.7
[M+NH4]+ 472.15366 221.1
[M+K]+ 493.08300 211.6
[M+H-H2O]+ 437.11710 200.9
[M+HCOO]- 499.11804 223.7
[M+CH3COO]- 513.13369 239.7
[M+Na-2H]- 475.09451 202.7
[M]+ 454.11929 216.0
[M]- 454.12039 216.0
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.