CID 3044233

56948-14-2

Structural Information

Molecular Formula
C14H12N2O7S
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])S(=O)C2=CC=C(C=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C14H12N2O7S/c1-22-12-7-11(16(19)20)14(8-13(12)23-2)24(21)10-5-3-9(4-6-10)15(17)18/h3-8H,1-2H3
InChIKey
QRZSIKJDWCFATN-UHFFFAOYSA-N
Compound name
1,2-dimethoxy-4-nitro-5-(4-nitrophenyl)sulfinylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.03653 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.04381 177.3
[M+Na]+ 375.02575 181.8
[M-H]- 351.02925 183.9
[M+NH4]+ 370.07035 187.7
[M+K]+ 390.99969 171.0
[M+H-H2O]+ 335.03379 177.2
[M+HCOO]- 397.03473 196.6
[M+CH3COO]- 411.05038 200.0
[M+Na-2H]- 373.01120 181.9
[M]+ 352.03598 178.3
[M]- 352.03708 178.3
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.