CID 4800385

4-methanesulfonyl-2-nitro-1-(propan-2-yloxy)benzene

Structural Information

Molecular Formula
C10H13NO5S
SMILES
CC(C)OC1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C10H13NO5S/c1-7(2)16-10-5-4-8(17(3,14)15)6-9(10)11(12)13/h4-7H,1-3H3
InChIKey
CCEADYZDOBHDRL-UHFFFAOYSA-N
Compound name
4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

259.05145 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.058726 152.1
[M+Na]+ 282.040668 159.4
[M-H]- 258.044174 156.4
[M+NH4]+ 277.085273 168.6
[M+K]+ 298.014608 153.6
[M+H-H2O]+ 242.048710 150.7
[M+HCOO]- 304.049651 170.5
[M+CH3COO]- 318.065301 186.9
[M+Na-2H]- 280.026116 157.0
[M]+ 259.05090142 155.1
[M]- 259.05199858 155.1
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