CID 847730

81258-05-1

Structural Information

Molecular Formula
C13H11NO5
SMILES
COC1=C2C(=C3C(=C1)C=C(N3)C(=O)O)C(=O)CCO2
InChI
InChI=1S/C13H11NO5/c1-18-9-5-6-4-7(13(16)17)14-11(6)10-8(15)2-3-19-12(9)10/h4-5,14H,2-3H2,1H3,(H,16,17)
InChIKey
NDHDDHVSYQFPDN-UHFFFAOYSA-N
Compound name
5-methoxy-9-oxo-7,8-dihydro-1H-pyrano[2,3-g]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

261.06372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.070996 152.7
[M+Na]+ 284.052938 162.7
[M-H]- 260.056444 155.8
[M+NH4]+ 279.097543 169.6
[M+K]+ 300.026878 160.1
[M+H-H2O]+ 244.060980 147.0
[M+HCOO]- 306.061921 170.0
[M+CH3COO]- 320.077571 191.5
[M+Na-2H]- 282.038386 157.6
[M]+ 261.06317142 155.3
[M]- 261.06426858 155.3
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