CID 94002

Bis(4,5-dimethoxy-2-nitrophenyl)disulfide

Structural Information

Molecular Formula
C16H16N2O8S2
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])SSC2=CC(=C(C=C2[N+](=O)[O-])OC)OC)OC
InChI
InChI=1S/C16H16N2O8S2/c1-23-11-5-9(17(19)20)15(7-13(11)25-3)27-28-16-8-14(26-4)12(24-2)6-10(16)18(21)22/h5-8H,1-4H3
InChIKey
VUUKWZIHQUEPHC-UHFFFAOYSA-N
Compound name
1-[(4,5-dimethoxy-2-nitrophenyl)disulfanyl]-4,5-dimethoxy-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.03482 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.04210 195.2
[M+Na]+ 451.02404 198.5
[M-H]- 427.02754 200.9
[M+NH4]+ 446.06864 202.6
[M+K]+ 466.99798 186.3
[M+H-H2O]+ 411.03208 193.9
[M+HCOO]- 473.03302 208.8
[M+CH3COO]- 487.04867 214.5
[M+Na-2H]- 449.00949 198.7
[M]+ 428.03427 199.2
[M]- 428.03537 199.2
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.