CID 14961728

Cycloheptane1,2-dicarboxylic acid anhydride

Structural Information

Molecular Formula
C9H12O3
SMILES
C1CCC2C(CC1)C(=O)OC2=O
InChI
InChI=1S/C9H12O3/c10-8-6-4-2-1-3-5-7(6)9(11)12-8/h6-7H,1-5H2
InChIKey
SDVIYPBSYKHGTP-UHFFFAOYSA-N
Compound name
4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[c]furan-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

168.07864 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 134.3
[M+Na]+ 191.06786 142.3
[M+NH4]+ 186.11246 142.0
[M+K]+ 207.04180 140.7
[M-H]- 167.07136 136.1
[M+Na-2H]- 189.05331 136.6
[M]+ 168.07809 135.7
[M]- 168.07919 135.7
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