CID 93514688

Rac-(1r,2s)-2-ethynylcyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C6H6O2
SMILES
C#C[C@H]1C[C@H]1C(=O)O
InChI
InChI=1S/C6H6O2/c1-2-4-3-5(4)6(7)8/h1,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1
InChIKey
WAOURCILMTVHBE-CRCLSJGQSA-N
Compound name
(1R,2S)-2-ethynylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

110.03678 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.04406 116.7
[M+Na]+ 133.02600 132.7
[M-H]- 109.02950 121.5
[M+NH4]+ 128.07060 134.1
[M+K]+ 148.99994 127.1
[M+H-H2O]+ 93.034040 108.8
[M+HCOO]- 155.03498 135.6
[M+CH3COO]- 169.05063 179.5
[M+Na-2H]- 131.01145 123.4
[M]+ 110.03623 115.3
[M]- 110.03733 115.3
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.