CID 13235311

67885-97-6

Structural Information

Molecular Formula
C7H8O5
SMILES
C1[C@H]([C@@H](CC1=O)C(=O)O)C(=O)O
InChI
InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)/t4-,5-/m1/s1
InChIKey
CJSMOECOKYPHSC-RFZPGFLSSA-N
Compound name
(1R,2R)-4-oxocyclopentane-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
Patents

172.03717 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04445 132.1
[M+Na]+ 195.02639 139.2
[M-H]- 171.02989 133.2
[M+NH4]+ 190.07099 152.5
[M+K]+ 211.00033 138.3
[M+H-H2O]+ 155.03443 127.9
[M+HCOO]- 217.03537 151.7
[M+CH3COO]- 231.05102 172.8
[M+Na-2H]- 193.01184 132.7
[M]+ 172.03662 129.9
[M]- 172.03772 129.9
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