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]+ 264.086656 156.1
[M+Na]+ 286.068598 165.0
[M-H]- 262.072104 156.3
[M+NH4]+ 281.113203 172.5
[M+K]+ 302.042538 161.5
[M+H-H2O]+ 246.076640 150.3
[M+HCOO]- 308.077581 174.9
[M+CH3COO]- 322.093231 189.2
[M+Na-2H]- 284.054046 158.2
[M]+ 263.07883142 159.0
[M]- 263.07992858 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.