CID 375135

Nsc654268

Structural Information

Molecular Formula
C21H18N4O7S2
SMILES
COC1=C(C=C(C=C1)C(=O)C2=CC(=C(C=C2)OC)S(=O)(=O)N3C=CN=C3)S(=O)(=O)N4C=CN=C4
InChI
InChI=1S/C21H18N4O7S2/c1-31-17-5-3-15(11-19(17)33(27,28)24-9-7-22-13-24)21(26)16-4-6-18(32-2)20(12-16)34(29,30)25-10-8-23-14-25/h3-14H,1-2H3
InChIKey
HVFRQUNUOFMVHY-UHFFFAOYSA-N
Compound name
bis(3-imidazol-1-ylsulfonyl-4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.06168 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.06896 216.9
[M+Na]+ 525.05090 227.4
[M-H]- 501.05440 227.2
[M+NH4]+ 520.09550 222.3
[M+K]+ 541.02484 222.9
[M+H-H2O]+ 485.05894 209.5
[M+HCOO]- 547.05988 227.7
[M+CH3COO]- 561.07553 230.1
[M+Na-2H]- 523.03635 217.4
[M]+ 502.06113 227.0
[M]- 502.06223 227.0
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.