CID 114518

13429-83-9

Structural Information

Molecular Formula
C10H14O4
SMILES
CC1(C2(CCC1(OC2=O)C(=O)O)C)C
InChI
InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)
InChIKey
KPWKPGFLZGMMFX-UHFFFAOYSA-N
Compound name
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1648
Patents

198.0892 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.09648 138.1
[M+Na]+ 221.07842 148.2
[M-H]- 197.08192 141.2
[M+NH4]+ 216.12302 166.6
[M+K]+ 237.05236 147.3
[M+H-H2O]+ 181.08646 137.6
[M+HCOO]- 243.08740 156.7
[M+CH3COO]- 257.10305 180.9
[M+Na-2H]- 219.06387 144.8
[M]+ 198.08865 140.9
[M]- 198.08975 140.9
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