CID 3044234

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

Structural Information

Molecular Formula
C14H12N2O8S
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C14H12N2O8S/c1-23-12-7-11(16(19)20)14(8-13(12)24-2)25(21,22)10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3
InChIKey
XGPFQTNVZSOKEA-UHFFFAOYSA-N
Compound name
1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.03143 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.03871 180.0
[M+Na]+ 391.02065 185.0
[M-H]- 367.02415 186.9
[M+NH4]+ 386.06525 189.8
[M+K]+ 406.99459 174.3
[M+H-H2O]+ 351.02869 180.1
[M+HCOO]- 413.02963 199.2
[M+CH3COO]- 427.04528 200.6
[M+Na-2H]- 389.00610 188.1
[M]+ 368.03088 181.6
[M]- 368.03198 181.6
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.