CID 114586

Sarkomycin

Structural Information

Molecular Formula
C7H8O3
SMILES
C=C1[C@H](CCC1=O)C(=O)O
InChI
InChI=1S/C7H8O3/c1-4-5(7(9)10)2-3-6(4)8/h5H,1-3H2,(H,9,10)/t5-/m0/s1
InChIKey
ILFPCMXTASDZKM-YFKPBYRVSA-N
Compound name
(1S)-2-methylidene-3-oxocyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

1934
Patents

140.04735 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 125.9
[M+Na]+ 163.036568 134.0
[M-H]- 139.040074 128.5
[M+NH4]+ 158.081173 148.7
[M+K]+ 179.010508 132.4
[M+H-H2O]+ 123.044610 121.9
[M+HCOO]- 185.045551 147.6
[M+CH3COO]- 199.061201 170.0
[M+Na-2H]- 161.022016 128.1
[M]+ 140.04680142 123.4
[M]- 140.04789858 123.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe