CID 150175

106268-97-7

Structural Information

Molecular Formula
C11H11NO5
SMILES
C[C@H]1[C@@H](O1)COC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO5/c1-7-10(17-7)6-16-11(13)8-2-4-9(5-3-8)12(14)15/h2-5,7,10H,6H2,1H3/t7-,10-/m0/s1
InChIKey
BPOPJHHLTDEVBN-XVKPBYJWSA-N
Compound name
[(2S,3S)-3-methyloxiran-2-yl]methyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

237.06372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07100 145.0
[M+Na]+ 260.05294 153.8
[M-H]- 236.05644 153.6
[M+NH4]+ 255.09754 156.1
[M+K]+ 276.02688 148.7
[M+H-H2O]+ 220.06098 142.6
[M+HCOO]- 282.06192 169.2
[M+CH3COO]- 296.07757 188.1
[M+Na-2H]- 258.03839 152.4
[M]+ 237.06317 149.7
[M]- 237.06427 149.7
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