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]+ 274.074376 157.8
[M+Na]+ 296.056318 164.5
[M-H]- 272.059824 161.8
[M+NH4]+ 291.100923 173.6
[M+K]+ 312.030258 158.4
[M+H-H2O]+ 256.064360 156.5
[M+HCOO]- 318.065301 175.4
[M+CH3COO]- 332.080951 188.4
[M+Na-2H]- 294.041766 165.3
[M]+ 273.06655142 160.9
[M]- 273.06764858 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

literature stripe

Patent stripe

patents stripe