CID 112826

62291-95-6

Structural Information

Molecular Formula
C11H15NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)[N+](=O)[O-]
InChI
InChI=1S/C11H15NO5S/c1-9-4-6-10(7-5-9)18(15,16)17-8-11(2,3)12(13)14/h4-7H,8H2,1-3H3
InChIKey
JPBYZIPRNBTADS-UHFFFAOYSA-N
Compound name
(2-methyl-2-nitropropyl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

48
Patents

273.0671 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07438 157.8
[M+Na]+ 296.05632 164.5
[M-H]- 272.05982 161.8
[M+NH4]+ 291.10092 173.6
[M+K]+ 312.03026 158.4
[M+H-H2O]+ 256.06436 156.5
[M+HCOO]- 318.06530 175.4
[M+CH3COO]- 332.08095 188.4
[M+Na-2H]- 294.04177 165.3
[M]+ 273.06655 160.9
[M]- 273.06765 160.9
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

No patent data available for this compound.