CID 11378599

3-cyclohexylpropiolic acid

Structural Information

Molecular Formula
C9H12O2
SMILES
C1CCC(CC1)C#CC(=O)O
InChI
InChI=1S/C9H12O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-5H2,(H,10,11)
InChIKey
KMRBXDYETYBRAQ-UHFFFAOYSA-N
Compound name
3-cyclohexylprop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

152.08372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 134.3
[M+Na]+ 175.072938 141.7
[M-H]- 151.076444 134.8
[M+NH4]+ 170.117543 152.3
[M+K]+ 191.046878 138.0
[M+H-H2O]+ 135.080980 123.4
[M+HCOO]- 197.081921 147.7
[M+CH3COO]- 211.097571 180.0
[M+Na-2H]- 173.058386 137.3
[M]+ 152.08317142 124.1
[M]- 152.08426858 124.1
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