CID 100966488

Norecasantalic acid

Structural Information

Molecular Formula
C11H16O2
SMILES
CC1(C2CC3C1(C3C2)C)CC(=O)O
InChI
InChI=1S/C11H16O2/c1-10(5-9(12)13)6-3-7-8(4-6)11(7,10)2/h6-8H,3-5H2,1-2H3,(H,12,13)
InChIKey
LDSSHHGVKDZTIX-UHFFFAOYSA-N
Compound name
2-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

180.11504 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.12232 140.0
[M+Na]+ 203.10426 150.3
[M-H]- 179.10776 141.5
[M+NH4]+ 198.14886 167.2
[M+K]+ 219.07820 145.7
[M+H-H2O]+ 163.11230 138.9
[M+HCOO]- 225.11324 154.5
[M+CH3COO]- 239.12889 153.0
[M+Na-2H]- 201.08971 145.7
[M]+ 180.11449 148.7
[M]- 180.11559 148.7
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