CID 9554691

Nsc647259

Structural Information

Molecular Formula
C22H22N4O7S
SMILES
COC1=C(C=C(C=C1)C2=C(OC(=C2[N+](=O)[O-])/C=N/NC(=S)N)C3=CC(=C(C=C3)OC)OC)OC
InChI
InChI=1S/C22H22N4O7S/c1-29-14-7-5-12(9-16(14)31-3)19-20(26(27)28)18(11-24-25-22(23)34)33-21(19)13-6-8-15(30-2)17(10-13)32-4/h5-11H,1-4H3,(H3,23,25,34)/b24-11+
InChIKey
PHNWBQNPWVTOQH-BHGWPJFGSA-N
Compound name
[(E)-[4,5-bis(3,4-dimethoxyphenyl)-3-nitrofuran-2-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.1209 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.12818 215.9
[M+Na]+ 509.11012 220.1
[M-H]- 485.11362 227.6
[M+NH4]+ 504.15472 222.4
[M+K]+ 525.08406 213.7
[M+H-H2O]+ 469.11816 209.8
[M+HCOO]- 531.11910 237.8
[M+CH3COO]- 545.13475 240.6
[M+Na-2H]- 507.09557 216.9
[M]+ 486.12035 222.3
[M]- 486.12145 222.3
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.