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

34
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 145.3
[M+Na]+ 238.06860 151.7
[M-H]- 214.07210 147.6
[M+NH4]+ 233.11320 164.3
[M+K]+ 254.04254 146.4
[M+H-H2O]+ 198.07664 145.2
[M+HCOO]- 260.07758 167.2
[M+CH3COO]- 274.09323 179.0
[M+Na-2H]- 236.05405 147.4
[M]+ 215.07883 143.2
[M]- 215.07993 143.2
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