CID 3053584

3-phenylacetylsalicylic acid, calcium salt

Structural Information

Molecular Formula
C15H12O4
SMILES
C1=CC=C(C=C1)CC(=O)C2=C(C(=CC=C2)C(=O)O)O
InChI
InChI=1S/C15H12O4/c16-13(9-10-5-2-1-3-6-10)11-7-4-8-12(14(11)17)15(18)19/h1-8,17H,9H2,(H,18,19)
InChIKey
ZQKJXMOPIMFIKJ-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(2-phenylacetyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

256.07355 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08083 155.3
[M+Na]+ 279.06277 162.2
[M-H]- 255.06627 159.7
[M+NH4]+ 274.10737 170.4
[M+K]+ 295.03671 158.6
[M+H-H2O]+ 239.07081 148.4
[M+HCOO]- 301.07175 175.6
[M+CH3COO]- 315.08740 190.8
[M+Na-2H]- 277.04822 158.1
[M]+ 256.07300 154.9
[M]- 256.07410 154.9
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