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

9
Patents

259.01505 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.02233 149.9
[M+Na]+ 282.00427 157.6
[M-H]- 258.00777 154.3
[M+NH4]+ 277.04887 166.1
[M+K]+ 297.97821 152.0
[M+H-H2O]+ 242.01231 148.5
[M+HCOO]- 304.01325 168.9
[M+CH3COO]- 318.02890 184.3
[M+Na-2H]- 279.98972 155.6
[M]+ 259.01450 153.1
[M]- 259.01560 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