CID 639962

3-cyclopropyl-2-propynoic acid

Structural Information

Molecular Formula
C6H6O2
SMILES
C1CC1C#CC(=O)O
InChI
InChI=1S/C6H6O2/c7-6(8)4-3-5-1-2-5/h5H,1-2H2,(H,7,8)
InChIKey
IJODLTUIUAZITN-UHFFFAOYSA-N
Compound name
3-cyclopropylprop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

110.03678 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.04406 118.2
[M+Na]+ 133.02600 133.7
[M-H]- 109.02950 122.7
[M+NH4]+ 128.07060 135.5
[M+K]+ 148.99994 128.1
[M+H-H2O]+ 93.034040 110.0
[M+HCOO]- 155.03498 137.2
[M+CH3COO]- 169.05063 177.4
[M+Na-2H]- 131.01145 125.4
[M]+ 110.03623 116.3
[M]- 110.03733 116.3
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