CID 3018937

80430-23-5

Structural Information

Molecular Formula
C9H9NO7S
SMILES
COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])OS(=O)(=O)C
InChI
InChI=1S/C9H9NO7S/c1-16-9(11)7-5-6(10(12)13)3-4-8(7)17-18(2,14)15/h3-5H,1-2H3
InChIKey
BDSHDAZYGZUZQM-UHFFFAOYSA-N
Compound name
methyl 2-methylsulfonyloxy-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

275.00998 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.017256 152.9
[M+Na]+ 297.999198 160.4
[M-H]- 274.002704 157.2
[M+NH4]+ 293.043803 168.3
[M+K]+ 313.973138 155.2
[M+H-H2O]+ 258.007240 151.2
[M+HCOO]- 320.008181 172.1
[M+CH3COO]- 334.023831 186.5
[M+Na-2H]- 295.984646 159.0
[M]+ 275.00943142 157.4
[M]- 275.01052858 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe