CID 12313272

(1'r)-nepetalic acid

Structural Information

Molecular Formula
C10H16O3
SMILES
CC1CCC(C1C(=O)O)C(C)C=O
InChI
InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)
InChIKey
RGTMAXSVLBZNEL-UHFFFAOYSA-N
Compound name
2-methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

112
Patents

184.10994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.117216 141.4
[M+Na]+ 207.099158 147.7
[M-H]- 183.102664 143.5
[M+NH4]+ 202.143763 162.5
[M+K]+ 223.073098 146.4
[M+H-H2O]+ 167.107200 136.8
[M+HCOO]- 229.108141 160.9
[M+CH3COO]- 243.123791 180.9
[M+Na-2H]- 205.084606 140.7
[M]+ 184.10939142 140.0
[M]- 184.11048858 140.0
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