CID 3044230

2,4'-dinitro-4,5-dimethoxydiphenyl sulfide

Structural Information

Molecular Formula
C14H12N2O6S
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])SC2=CC=C(C=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C14H12N2O6S/c1-21-12-7-11(16(19)20)14(8-13(12)22-2)23-10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3
InChIKey
GRCWIGDDEHKWDD-UHFFFAOYSA-N
Compound name
1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0416 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.048876 175.2
[M+Na]+ 359.030818 180.3
[M-H]- 335.034324 181.9
[M+NH4]+ 354.075423 186.7
[M+K]+ 375.004758 169.0
[M+H-H2O]+ 319.038860 175.3
[M+HCOO]- 381.039801 195.4
[M+CH3COO]- 395.055451 198.3
[M+Na-2H]- 357.016266 180.5
[M]+ 336.04105142 176.3
[M]- 336.04214858 176.3
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.