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]+ 353.043806 177.3
[M+Na]+ 375.025748 181.8
[M-H]- 351.029254 183.9
[M+NH4]+ 370.070353 187.7
[M+K]+ 390.999688 171.0
[M+H-H2O]+ 335.033790 177.2
[M+HCOO]- 397.034731 196.6
[M+CH3COO]- 411.050381 200.0
[M+Na-2H]- 373.011196 181.9
[M]+ 352.03598142 178.3
[M]- 352.03707858 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.