CID 4777849

3-formyl-5-methoxy-1-methyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C12H11NO4
SMILES
CN1C2=C(C=C(C=C2)OC)C(=C1C(=O)O)C=O
InChI
InChI=1S/C12H11NO4/c1-13-10-4-3-7(17-2)5-8(10)9(6-14)11(13)12(15)16/h3-6H,1-2H3,(H,15,16)
InChIKey
JCHYYYMUOBZKKB-UHFFFAOYSA-N
Compound name
3-formyl-5-methoxy-1-methylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

233.0688 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.076076 146.8
[M+Na]+ 256.058018 158.4
[M-H]- 232.061524 150.2
[M+NH4]+ 251.102623 166.3
[M+K]+ 272.031958 155.6
[M+H-H2O]+ 216.066060 141.1
[M+HCOO]- 278.067001 169.8
[M+CH3COO]- 292.082651 189.7
[M+Na-2H]- 254.043466 150.8
[M]+ 233.06825142 152.7
[M]- 233.06934858 152.7
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