CID 719717

123000-45-3

Structural Information

Molecular Formula
C9H13NO5
SMILES
C[C@H]1CC(=O)[C@H]([C@@H]1C[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C9H13NO5/c1-5-2-8(11)6(3-9(12)13)7(5)4-10(14)15/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m0/s1
InChIKey
YPCIKCQPODDZAT-LYFYHCNISA-N
Compound name
2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

215.07938 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.08666 145.5
[M+Na]+ 238.06860 154.0
[M+NH4]+ 233.11320 151.3
[M+K]+ 254.04254 155.2
[M-H]- 214.07210 145.3
[M+Na-2H]- 236.05405 146.1
[M]+ 215.07883 146.0
[M]- 215.07993 146.0
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