CID 227097

1-fluoro-2-nitro-4-[(3-nitrophenyl)sulfonyl]benzene

Structural Information

Molecular Formula
C12H7FN2O6S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)C2=CC(=C(C=C2)F)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H7FN2O6S/c13-11-5-4-10(7-12(11)15(18)19)22(20,21)9-3-1-2-8(6-9)14(16)17/h1-7H
InChIKey
NOILFIOPNUSERX-UHFFFAOYSA-N
Compound name
1-fluoro-2-nitro-4-(3-nitrophenyl)sulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

326.0009 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.00818 166.6
[M+Na]+ 348.99012 172.6
[M-H]- 324.99362 172.3
[M+NH4]+ 344.03472 178.1
[M+K]+ 364.96406 160.5
[M+H-H2O]+ 308.99816 166.6
[M+HCOO]- 370.99910 185.4
[M+CH3COO]- 385.01475 192.0
[M+Na-2H]- 346.97557 174.7
[M]+ 326.00035 163.9
[M]- 326.00145 163.9
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