CID 20112097

Schembl575929

Structural Information

Molecular Formula
C16H18O7
SMILES
C1C=CCC(C1C(=O)O)C(=O)OC(=O)C2CC=CCC2C(=O)O
InChI
InChI=1S/C16H18O7/c17-13(18)9-5-1-3-7-11(9)15(21)23-16(22)12-8-4-2-6-10(12)14(19)20/h1-4,9-12H,5-8H2,(H,17,18)(H,19,20)
InChIKey
LHIUAXYKBWBSBL-UHFFFAOYSA-N
Compound name
6-(6-carboxycyclohex-3-ene-1-carbonyl)oxycarbonylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

828
Patents

322.10526 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.112536 169.3
[M+Na]+ 345.094478 171.4
[M-H]- 321.097984 172.0
[M+NH4]+ 340.139083 180.9
[M+K]+ 361.068418 170.4
[M+H-H2O]+ 305.102520 162.4
[M+HCOO]- 367.103461 182.4
[M+CH3COO]- 381.119111 201.3
[M+Na-2H]- 343.079926 166.1
[M]+ 322.10471142 165.3
[M]- 322.10580858 165.3
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