CID 55302005

933755-97-6

Structural Information

Molecular Formula
C6H6O2
SMILES
C#CC1(CC1)C(=O)O
InChI
InChI=1S/C6H6O2/c1-2-6(3-4-6)5(7)8/h1H,3-4H2,(H,7,8)
InChIKey
XDVAOWPOJWYAHA-UHFFFAOYSA-N
Compound name
1-ethynylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
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 119.3
[M+Na]+ 133.02600 135.5
[M-H]- 109.02950 124.2
[M+NH4]+ 128.07060 138.2
[M+K]+ 148.99994 130.1
[M+H-H2O]+ 93.034040 112.4
[M+HCOO]- 155.03498 137.9
[M+CH3COO]- 169.05063 178.2
[M+Na-2H]- 131.01145 127.5
[M]+ 110.03623 118.0
[M]- 110.03733 118.0
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