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

9
Patents

259.01505 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.02233 151.0
[M+Na]+ 282.00427 157.9
[M-H]- 258.00777 155.0
[M+NH4]+ 277.04887 166.9
[M+K]+ 297.97821 152.2
[M+H-H2O]+ 242.01231 149.3
[M+HCOO]- 304.01325 170.0
[M+CH3COO]- 318.02890 183.2
[M+Na-2H]- 279.98972 157.2
[M]+ 259.01450 153.8
[M]- 259.01560 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