CID 147239

118200-96-7

Structural Information

Molecular Formula
C11H11NO5
SMILES
C[C@]1(CO1)COC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO5/c1-11(7-17-11)6-16-10(13)8-2-4-9(5-3-8)12(14)15/h2-5H,6-7H2,1H3/t11-/m1/s1
InChIKey
PUBTVFBOTFDPTA-LLVKDONJSA-N
Compound name
[(2S)-2-methyloxiran-2-yl]methyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

237.06372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.070996 145.5
[M+Na]+ 260.052938 154.2
[M-H]- 236.056444 154.2
[M+NH4]+ 255.097543 158.3
[M+K]+ 276.026878 150.3
[M+H-H2O]+ 220.060980 144.2
[M+HCOO]- 282.061921 169.4
[M+CH3COO]- 296.077571 186.5
[M+Na-2H]- 258.038386 154.7
[M]+ 237.06317142 150.4
[M]- 237.06426858 150.4
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