CID 3058721

Deschlorobenzoylacemetacin

Structural Information

Molecular Formula
C14H15NO5
SMILES
CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)OCC(=O)O
InChI
InChI=1S/C14H15NO5/c1-8-10(6-14(18)20-7-13(16)17)11-5-9(19-2)3-4-12(11)15-8/h3-5,15H,6-7H2,1-2H3,(H,16,17)
InChIKey
DQBOZICMPBWODK-UHFFFAOYSA-N
Compound name
2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

277.09503 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.10231 160.3
[M+Na]+ 300.08425 169.2
[M-H]- 276.08775 161.6
[M+NH4]+ 295.12885 176.8
[M+K]+ 316.05819 166.2
[M+H-H2O]+ 260.09229 154.0
[M+HCOO]- 322.09323 180.3
[M+CH3COO]- 336.10888 194.5
[M+Na-2H]- 298.06970 162.3
[M]+ 277.09448 165.3
[M]- 277.09558 165.3
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