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]+ 337.04888 175.2
[M+Na]+ 359.03082 180.3
[M-H]- 335.03432 181.9
[M+NH4]+ 354.07542 186.7
[M+K]+ 375.00476 169.0
[M+H-H2O]+ 319.03886 175.3
[M+HCOO]- 381.03980 195.4
[M+CH3COO]- 395.05545 198.3
[M+Na-2H]- 357.01627 180.5
[M]+ 336.04105 176.3
[M]- 336.04215 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.