CID 3058722

Desmethyldeschlorobenzoylacemetacin

Structural Information

Molecular Formula
C13H13NO5
SMILES
CC1=C(C2=C(N1)C=CC(=C2)O)CC(=O)OCC(=O)O
InChI
InChI=1S/C13H13NO5/c1-7-9(5-13(18)19-6-12(16)17)10-4-8(15)2-3-11(10)14-7/h2-4,14-15H,5-6H2,1H3,(H,16,17)
InChIKey
KAKQKMNJRNOJLA-UHFFFAOYSA-N
Compound name
2-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)acetyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.07938 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08666 156.1
[M+Na]+ 286.06860 165.0
[M-H]- 262.07210 156.3
[M+NH4]+ 281.11320 172.5
[M+K]+ 302.04254 161.5
[M+H-H2O]+ 246.07664 150.3
[M+HCOO]- 308.07758 174.9
[M+CH3COO]- 322.09323 189.2
[M+Na-2H]- 284.05405 158.2
[M]+ 263.07883 159.0
[M]- 263.07993 159.0
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.