CID 14611213

Bicyclo[2.2.1]heptane-1,4-dicarboxylic acid

Structural Information

Molecular Formula
C9H12O4
SMILES
C1CC2(CCC1(C2)C(=O)O)C(=O)O
InChI
InChI=1S/C9H12O4/c10-6(11)8-1-2-9(5-8,4-3-8)7(12)13/h1-5H2,(H,10,11)(H,12,13)
InChIKey
XTHLMMQPSUSPPS-UHFFFAOYSA-N
Compound name
bicyclo[2.2.1]heptane-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

184.07356 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 142.2
[M+Na]+ 207.062778 149.0
[M-H]- 183.066284 142.4
[M+NH4]+ 202.107383 169.0
[M+K]+ 223.036718 147.1
[M+H-H2O]+ 167.070820 140.1
[M+HCOO]- 229.071761 159.4
[M+CH3COO]- 243.087411 173.9
[M+Na-2H]- 205.048226 146.1
[M]+ 184.07301142 140.1
[M]- 184.07410858 140.1
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