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

84
Patents

237.06372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07100 145.5
[M+Na]+ 260.05294 154.2
[M-H]- 236.05644 154.2
[M+NH4]+ 255.09754 158.3
[M+K]+ 276.02688 150.3
[M+H-H2O]+ 220.06098 144.2
[M+HCOO]- 282.06192 169.4
[M+CH3COO]- 296.07757 186.5
[M+Na-2H]- 258.03839 154.7
[M]+ 237.06317 150.4
[M]- 237.06427 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