CID 22831424

(2r)-(+)-3,3-dimethylglycidyl 4-nitrobenzoate

Structural Information

Molecular Formula
C12H13NO5
SMILES
CC1([C@H](O1)COC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C
InChI
InChI=1S/C12H13NO5/c1-12(2)10(18-12)7-17-11(14)8-3-5-9(6-4-8)13(15)16/h3-6,10H,7H2,1-2H3/t10-/m1/s1
InChIKey
NNRORFCMFJMIKM-SNVBAGLBSA-N
Compound name
[(2R)-3,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.07938 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08666 149.2
[M+Na]+ 274.06860 158.3
[M-H]- 250.07210 157.9
[M+NH4]+ 269.11320 161.6
[M+K]+ 290.04254 154.1
[M+H-H2O]+ 234.07664 147.9
[M+HCOO]- 296.07758 172.6
[M+CH3COO]- 310.09323 190.5
[M+Na-2H]- 272.05405 157.3
[M]+ 251.07883 154.8
[M]- 251.07993 154.8
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.