CID 39619

Brn 1021214

Structural Information

Molecular Formula
C14H13NO5
SMILES
CC1OC2=C(O1)C=C3C(=C2)C(=CN3C(=O)C)CC(=O)O
InChI
InChI=1S/C14H13NO5/c1-7(16)15-6-9(3-14(17)18)10-4-12-13(5-11(10)15)20-8(2)19-12/h4-6,8H,3H2,1-2H3,(H,17,18)
InChIKey
JSYRJBIDYCPYHZ-UHFFFAOYSA-N
Compound name
2-(5-acetyl-2-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.07938 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08666 159.4
[M+Na]+ 298.06860 170.0
[M-H]- 274.07210 165.0
[M+NH4]+ 293.11320 177.1
[M+K]+ 314.04254 169.4
[M+H-H2O]+ 258.07664 155.1
[M+HCOO]- 320.07758 178.1
[M+CH3COO]- 334.09323 197.0
[M+Na-2H]- 296.05405 161.9
[M]+ 275.07883 166.2
[M]- 275.07993 166.2
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.