CID 43449009

Methyl 3-methanesulfonyl-5-nitrobenzoate

Structural Information

Molecular Formula
C9H9NO6S
SMILES
COC(=O)C1=CC(=CC(=C1)S(=O)(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO6S/c1-16-9(11)6-3-7(10(12)13)5-8(4-6)17(2,14)15/h3-5H,1-2H3
InChIKey
GMIGFHIVYKZHBH-UHFFFAOYSA-N
Compound name
methyl 3-methylsulfonyl-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

259.01505 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.022326 149.9
[M+Na]+ 282.004268 157.6
[M-H]- 258.007774 154.3
[M+NH4]+ 277.048873 166.1
[M+K]+ 297.978208 152.0
[M+H-H2O]+ 242.012310 148.5
[M+HCOO]- 304.013251 168.9
[M+CH3COO]- 318.028901 184.3
[M+Na-2H]- 279.989716 155.6
[M]+ 259.01450142 153.1
[M]- 259.01559858 153.1
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

patents stripe