CID 446967

3-(10-methyl-anthracen-9-yl)-propionic acid

Structural Information

Molecular Formula
C18H16O2
SMILES
CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CCC(=O)O
InChI
InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)
InChIKey
CKQINRXZVYBCSC-UHFFFAOYSA-N
Compound name
3-(10-methylanthracen-9-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

264.11502 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.12230 159.2
[M+Na]+ 287.10424 168.6
[M-H]- 263.10774 163.8
[M+NH4]+ 282.14884 177.5
[M+K]+ 303.07818 163.1
[M+H-H2O]+ 247.11228 152.3
[M+HCOO]- 309.11322 179.8
[M+CH3COO]- 323.12887 171.6
[M+Na-2H]- 285.08969 166.1
[M]+ 264.11447 161.9
[M]- 264.11557 161.9
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