CID 13700967

Schembl9822887

Structural Information

Molecular Formula
C10H12O4
SMILES
C1C=CC2C1C(CC2C(=O)O)C(=O)O
InChI
InChI=1S/C10H12O4/c11-9(12)7-4-8(10(13)14)6-3-1-2-5(6)7/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14)
InChIKey
NHFNKZYVCOPDOR-UHFFFAOYSA-N
Compound name
1,2,3,3a,4,6a-hexahydropentalene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

196.07356 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.080836 143.0
[M+Na]+ 219.062778 149.7
[M-H]- 195.066284 144.9
[M+NH4]+ 214.107383 165.3
[M+K]+ 235.036718 147.7
[M+H-H2O]+ 179.070820 139.2
[M+HCOO]- 241.071761 161.7
[M+CH3COO]- 255.087411 178.4
[M+Na-2H]- 217.048226 142.6
[M]+ 196.07301142 140.7
[M]- 196.07410858 140.7
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