CID 137951433

3-(4-oxocyclohexyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C9H10O3
SMILES
C1CC(=O)CCC1C#CC(=O)O
InChI
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h7H,1-2,4-5H2,(H,11,12)
InChIKey
ALOIRVHDCIRGRP-UHFFFAOYSA-N
Compound name
3-(4-oxocyclohexyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.06299 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.07027 135.5
[M+Na]+ 189.05221 143.9
[M-H]- 165.05571 136.3
[M+NH4]+ 184.09681 153.1
[M+K]+ 205.02615 140.3
[M+H-H2O]+ 149.06025 124.8
[M+HCOO]- 211.06119 149.3
[M+CH3COO]- 225.07684 182.1
[M+Na-2H]- 187.03766 137.9
[M]+ 166.06244 126.4
[M]- 166.06354 126.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.