CID 633876

Benzene, 1,1'-thiobis(4,5-dimethoxy-2-nitro-

Structural Information

Molecular Formula
C16H16N2O8S
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])SC2=CC(=C(C=C2[N+](=O)[O-])OC)OC)OC
InChI
InChI=1S/C16H16N2O8S/c1-23-11-5-9(17(19)20)15(7-13(11)25-3)27-16-8-14(26-4)12(24-2)6-10(16)18(21)22/h5-8H,1-4H3
InChIKey
OBWSLWHQWNTPNO-UHFFFAOYSA-N
Compound name
1-(4,5-dimethoxy-2-nitrophenyl)sulfanyl-4,5-dimethoxy-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

396.06274 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.07002 190.1
[M+Na]+ 419.05196 194.9
[M-H]- 395.05546 196.9
[M+NH4]+ 414.09656 199.2
[M+K]+ 435.02590 184.5
[M+H-H2O]+ 379.06000 189.4
[M+HCOO]- 441.06094 209.5
[M+CH3COO]- 455.07659 210.5
[M+Na-2H]- 417.03741 194.2
[M]+ 396.06219 194.9
[M]- 396.06329 194.9
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

patents stripe