CID 21115349

Uhmzhfgnmwzrjc-uhfffaoysa-n

Structural Information

Molecular Formula
C14H10Cl2N2O6S
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])CS(=O)(=O)CC2=C(C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H10Cl2N2O6S/c15-11-3-1-9(13(5-11)17(19)20)7-25(23,24)8-10-2-4-12(16)6-14(10)18(21)22/h1-6H,7-8H2
InChIKey
UHMZHFGNMWZRJC-UHFFFAOYSA-N
Compound name
4-chloro-1-[(4-chloro-2-nitrophenyl)methylsulfonylmethyl]-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.96365 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.970926 188.3
[M+Na]+ 426.952868 193.6
[M-H]- 402.956374 194.0
[M+NH4]+ 421.997473 198.1
[M+K]+ 442.926808 180.4
[M+H-H2O]+ 386.960910 191.3
[M+HCOO]- 448.961851 197.9
[M+CH3COO]- 462.977501 204.2
[M+Na-2H]- 424.938316 193.6
[M]+ 403.96310142 190.9
[M]- 403.96419858 190.9
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.