CID 245564

610-09-3

Structural Information

Molecular Formula
C8H12O4
SMILES
C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKey
QSAWQNUELGIYBC-OLQVQODUSA-N
Compound name
(1S,2R)-cyclohexane-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

42
References

92487
Patents

172.07356 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 135.3
[M+Na]+ 195.06278 140.0
[M-H]- 171.06628 135.6
[M+NH4]+ 190.10738 153.8
[M+K]+ 211.03672 139.1
[M+H-H2O]+ 155.07082 130.4
[M+HCOO]- 217.07176 152.1
[M+CH3COO]- 231.08741 173.6
[M+Na-2H]- 193.04823 137.0
[M]+ 172.07301 130.3
[M]- 172.07411 130.3
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