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

17
Patents

261.06372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.07100 152.7
[M+Na]+ 284.05294 162.7
[M-H]- 260.05644 155.8
[M+NH4]+ 279.09754 169.6
[M+K]+ 300.02688 160.1
[M+H-H2O]+ 244.06098 147.0
[M+HCOO]- 306.06192 170.0
[M+CH3COO]- 320.07757 191.5
[M+Na-2H]- 282.03839 157.6
[M]+ 261.06317 155.3
[M]- 261.06427 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