CID 386815

Nsc679523

Structural Information

Molecular Formula
C13H13NO4
SMILES
CC1=C(C2=C(N1C(=O)OC)C=C(C=C2)OC)C=O
InChI
InChI=1S/C13H13NO4/c1-8-11(7-15)10-5-4-9(17-2)6-12(10)14(8)13(16)18-3/h4-7H,1-3H3
InChIKey
SNHMEHSOGVTAFK-UHFFFAOYSA-N
Compound name
methyl 3-formyl-6-methoxy-2-methylindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.08446 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.091736 151.2
[M+Na]+ 270.073678 163.1
[M-H]- 246.077184 156.0
[M+NH4]+ 265.118283 171.1
[M+K]+ 286.047618 160.9
[M+H-H2O]+ 230.081720 145.2
[M+HCOO]- 292.082661 175.5
[M+CH3COO]- 306.098311 193.9
[M+Na-2H]- 268.059126 155.2
[M]+ 247.08391142 159.3
[M]- 247.08500858 159.3
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

No patent data available for this compound.