CID 218305

3-phenanthreneacetic acid, alpha-methyl-

Structural Information

Molecular Formula
C17H14O2
SMILES
CC(C1=CC2=C(C=CC3=CC=CC=C32)C=C1)C(=O)O
InChI
InChI=1S/C17H14O2/c1-11(17(18)19)14-9-8-13-7-6-12-4-2-3-5-15(12)16(13)10-14/h2-11H,1H3,(H,18,19)
InChIKey
BQGDBXHKMJKCKX-UHFFFAOYSA-N
Compound name
2-phenanthren-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.09938 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.106656 154.5
[M+Na]+ 273.088598 163.2
[M-H]- 249.092104 159.0
[M+NH4]+ 268.133203 173.0
[M+K]+ 289.062538 158.4
[M+H-H2O]+ 233.096640 147.8
[M+HCOO]- 295.097581 174.5
[M+CH3COO]- 309.113231 166.9
[M+Na-2H]- 271.074046 161.5
[M]+ 250.09883142 155.9
[M]- 250.09992858 155.9
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

No patent data available for this compound.