CID 44119320

42969-62-0

Structural Information

Molecular Formula
C11H8O5
SMILES
C#CC(O)OC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C11H8O5/c1-2-9(12)16-11(15)8-6-4-3-5-7(8)10(13)14/h1,3-6,9,12H,(H,13,14)
InChIKey
WAUGKQWSQAUKPF-UHFFFAOYSA-N
Compound name
2-(1-hydroxyprop-2-ynoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.03717 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.044446 149.3
[M+Na]+ 243.026388 158.1
[M-H]- 219.029894 149.1
[M+NH4]+ 238.070993 163.9
[M+K]+ 259.000328 155.2
[M+H-H2O]+ 203.034430 137.6
[M+HCOO]- 265.035371 163.3
[M+CH3COO]- 279.051021 190.4
[M+Na-2H]- 241.011836 150.1
[M]+ 220.03662142 144.1
[M]- 220.03771858 144.1
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.