CID 272971

4'-(p-benzoquinonylsulfonyl)acetanilide

Structural Information

Molecular Formula
C14H11NO5S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC(=O)C=CC2=O
InChI
InChI=1S/C14H11NO5S/c1-9(16)15-10-2-5-12(6-3-10)21(19,20)14-8-11(17)4-7-13(14)18/h2-8H,1H3,(H,15,16)
InChIKey
YMJDSXVYFANYJR-UHFFFAOYSA-N
Compound name
N-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)sulfonylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0358 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.04308 164.4
[M+Na]+ 328.02502 172.5
[M-H]- 304.02852 171.6
[M+NH4]+ 323.06962 179.1
[M+K]+ 343.99896 168.8
[M+H-H2O]+ 288.03306 157.2
[M+HCOO]- 350.03400 182.4
[M+CH3COO]- 364.04965 201.7
[M+Na-2H]- 326.01047 167.3
[M]+ 305.03525 167.1
[M]- 305.03635 167.1
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.