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

3
Patents

233.0688 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 146.8
[M+Na]+ 256.05802 158.4
[M-H]- 232.06152 150.2
[M+NH4]+ 251.10262 166.3
[M+K]+ 272.03196 155.6
[M+H-H2O]+ 216.06606 141.1
[M+HCOO]- 278.06700 169.8
[M+CH3COO]- 292.08265 189.7
[M+Na-2H]- 254.04347 150.8
[M]+ 233.06825 152.7
[M]- 233.06935 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