CID 487103

Schembl9709635

Structural Information

Molecular Formula
C20H24O4
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C20H24O4/c1-14-15(10-6-4-2-3-5-7-13-18(21)22)20(24)17-12-9-8-11-16(17)19(14)23/h8-9,11-12H,2-7,10,13H2,1H3,(H,21,22)
InChIKey
NKJGXFSQXDGQJP-UHFFFAOYSA-N
Compound name
9-(3-methyl-1,4-dioxonaphthalen-2-yl)nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

328.16745 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17473 177.9
[M+Na]+ 351.15667 184.3
[M-H]- 327.16017 180.3
[M+NH4]+ 346.20127 192.5
[M+K]+ 367.13061 179.5
[M+H-H2O]+ 311.16471 170.8
[M+HCOO]- 373.16565 195.9
[M+CH3COO]- 387.18130 211.1
[M+Na-2H]- 349.14212 178.2
[M]+ 328.16690 181.7
[M]- 328.16800 181.7
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