CID 76284231

4-nitrophenyl 2-(methylsulfonyl)acetate

Structural Information

Molecular Formula
C9H9NO6S
SMILES
CS(=O)(=O)CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO6S/c1-17(14,15)6-9(11)16-8-4-2-7(3-5-8)10(12)13/h2-5H,6H2,1H3
InChIKey
QIFOIAXXLKQGJD-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2-methylsulfonylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

259.01505 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.022326 151.0
[M+Na]+ 282.004268 157.9
[M-H]- 258.007774 155.0
[M+NH4]+ 277.048873 166.9
[M+K]+ 297.978208 152.2
[M+H-H2O]+ 242.012310 149.3
[M+HCOO]- 304.013251 170.0
[M+CH3COO]- 318.028901 183.2
[M+Na-2H]- 279.989716 157.2
[M]+ 259.01450142 153.8
[M]- 259.01559858 153.8
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

patents stripe