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

6
Patents

259.05145 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.05873 152.1
[M+Na]+ 282.04067 159.4
[M-H]- 258.04417 156.4
[M+NH4]+ 277.08527 168.6
[M+K]+ 298.01461 153.6
[M+H-H2O]+ 242.04871 150.7
[M+HCOO]- 304.04965 170.5
[M+CH3COO]- 318.06530 186.9
[M+Na-2H]- 280.02612 157.0
[M]+ 259.05090 155.1
[M]- 259.05200 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