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

52
Patents

215.07938 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.086656 145.3
[M+Na]+ 238.068598 151.7
[M-H]- 214.072104 147.6
[M+NH4]+ 233.113203 164.3
[M+K]+ 254.042538 146.4
[M+H-H2O]+ 198.076640 145.2
[M+HCOO]- 260.077581 167.2
[M+CH3COO]- 274.093231 179.0
[M+Na-2H]- 236.054046 147.4
[M]+ 215.07883142 143.2
[M]- 215.07992858 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