CID 394449

Nsc697923

Structural Information

Molecular Formula
C11H9NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C11H9NO5S/c1-8-2-4-9(5-3-8)18(15,16)11-7-6-10(17-11)12(13)14/h2-7H,1H3
InChIKey
GAUHIPWCDXOLCZ-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfonyl-5-nitrofuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

38
Patents

267.02014 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.02742 155.5
[M+Na]+ 290.00936 164.1
[M-H]- 266.01286 164.2
[M+NH4]+ 285.05396 172.0
[M+K]+ 305.98330 158.3
[M+H-H2O]+ 250.01740 154.2
[M+HCOO]- 312.01834 176.2
[M+CH3COO]- 326.03399 185.1
[M+Na-2H]- 287.99481 162.3
[M]+ 267.01959 158.4
[M]- 267.02069 158.4
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