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
trans-(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]+ 111.044056 116.7
[M+Na]+ 133.025998 132.7
[M-H]- 109.029504 121.5
[M+NH4]+ 128.070603 134.1
[M+K]+ 148.999938 127.1
[M+H-H2O]+ 93.034040 108.8
[M+HCOO]- 155.034981 135.6
[M+CH3COO]- 169.050631 179.5
[M+Na-2H]- 131.011446 123.4
[M]+ 110.03623142 115.3
[M]- 110.03732858 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.