CID 17774594

Ns00044356

Structural Information

Molecular Formula
C14H20O6
SMILES
C1CC(C(CC1C(=O)O)CC2CO2)(CC3CO3)C(=O)O
InChI
InChI=1S/C14H20O6/c15-12(16)8-1-2-14(13(17)18,5-11-7-20-11)9(3-8)4-10-6-19-10/h8-11H,1-7H2,(H,15,16)(H,17,18)
InChIKey
VUXCRHQOBJAZQS-UHFFFAOYSA-N
Compound name
1,2-bis(oxiran-2-ylmethyl)cyclohexane-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

284.12598 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.133256 165.3
[M+Na]+ 307.115198 170.1
[M-H]- 283.118704 173.3
[M+NH4]+ 302.159803 168.3
[M+K]+ 323.089138 171.6
[M+H-H2O]+ 267.123240 160.4
[M+HCOO]- 329.124181 176.1
[M+CH3COO]- 343.139831 205.2
[M+Na-2H]- 305.100646 166.3
[M]+ 284.12543142 169.7
[M]- 284.12652858 169.7
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