CID 99611

2,2-dihydroxy-1-phenylethan-1-one

Structural Information

Molecular Formula
C8H8O3
SMILES
C1=CC=C(C=C1)C(=O)C(O)O
InChI
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,8,10-11H
InChIKey
NBIBDIKAOBCFJN-UHFFFAOYSA-N
Compound name
2,2-dihydroxy-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1406
Patents

152.04735 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.054626 129.3
[M+Na]+ 175.036568 135.9
[M-H]- 151.040074 130.4
[M+NH4]+ 170.081173 148.7
[M+K]+ 191.010508 134.4
[M+H-H2O]+ 135.044610 124.2
[M+HCOO]- 197.045551 150.1
[M+CH3COO]- 211.061201 170.0
[M+Na-2H]- 173.022016 134.5
[M]+ 152.04680142 127.4
[M]- 152.04789858 127.4
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