CID 73556

Fencholic acid

Structural Information

Molecular Formula
C10H18O2
SMILES
CC(C)[C@H]1CC[C@@](C1)(C)C(=O)O
InChI
InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,6-8)9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)/t8-,10+/m0/s1
InChIKey
IBDVYGIGYPWWBX-WCBMZHEXSA-N
Compound name
(1R,3S)-1-methyl-3-propan-2-ylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

94
Patents

170.13068 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 139.7
[M+Na]+ 193.11990 145.7
[M-H]- 169.12340 141.8
[M+NH4]+ 188.16450 163.2
[M+K]+ 209.09384 144.8
[M+H-H2O]+ 153.12794 136.0
[M+HCOO]- 215.12888 158.8
[M+CH3COO]- 229.14453 178.1
[M+Na-2H]- 191.10535 140.8
[M]+ 170.13013 137.5
[M]- 170.13123 137.5
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