CID 12617793

Bicyclo[3.1.1]heptane-1,5-dicarboxylic acid

Structural Information

Molecular Formula
C9H12O4
SMILES
C1CC2(CC(C1)(C2)C(=O)O)C(=O)O
InChI
InChI=1S/C9H12O4/c10-6(11)8-2-1-3-9(4-8,5-8)7(12)13/h1-5H2,(H,10,11)(H,12,13)
InChIKey
IBPVKFGWWIKOBR-UHFFFAOYSA-N
Compound name
bicyclo[3.1.1]heptane-1,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

184.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 153.7
[M+Na]+ 207.06278 157.7
[M-H]- 183.06628 150.1
[M+NH4]+ 202.10738 172.9
[M+K]+ 223.03672 159.1
[M+H-H2O]+ 167.07082 146.6
[M+HCOO]- 229.07176 163.0
[M+CH3COO]- 243.08741 182.7
[M+Na-2H]- 205.04823 162.5
[M]+ 184.07301 163.2
[M]- 184.07411 163.2
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