CID 138039581

3-(3-methyloxetan-3-yl)prop-2-ynoic acid

Structural Information

Molecular Formula
C7H8O3
SMILES
CC1(COC1)C#CC(=O)O
InChI
InChI=1S/C7H8O3/c1-7(4-10-5-7)3-2-6(8)9/h4-5H2,1H3,(H,8,9)
InChIKey
NDCBGIRXWJQGJF-UHFFFAOYSA-N
Compound name
3-(3-methyloxetan-3-yl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

140.04735 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 121.3
[M+Na]+ 163.036568 129.6
[M-H]- 139.040074 123.6
[M+NH4]+ 158.081173 134.9
[M+K]+ 179.010508 132.5
[M+H-H2O]+ 123.044610 107.7
[M+HCOO]- 185.045551 135.9
[M+CH3COO]- 199.061201 180.8
[M+Na-2H]- 161.022016 127.9
[M]+ 140.04680142 124.2
[M]- 140.04789858 124.2
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

patents stripe