CID 96633

1774-38-5

Structural Information

Molecular Formula
C12H8N2O5S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O5S/c15-13(16)9-1-5-11(6-2-9)20(19)12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKey
FOPAYJWJHKMOHS-UHFFFAOYSA-N
Compound name
1-nitro-4-(4-nitrophenyl)sulfinylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

292.01538 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.02266 159.2
[M+Na]+ 315.00460 173.2
[M+NH4]+ 310.04920 166.6
[M+K]+ 330.97854 170.6
[M-H]- 291.00810 165.2
[M+Na-2H]- 312.99005 166.8
[M]+ 292.01483 163.1
[M]- 292.01593 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe