CID 53430601

3-formyl-1-methyl-1h-indole-6-carboxylic acid

Structural Information

Molecular Formula
C11H9NO3
SMILES
CN1C=C(C2=C1C=C(C=C2)C(=O)O)C=O
InChI
InChI=1S/C11H9NO3/c1-12-5-8(6-13)9-3-2-7(11(14)15)4-10(9)12/h2-6H,1H3,(H,14,15)
InChIKey
ITHUDQKNWMPXPG-UHFFFAOYSA-N
Compound name
3-formyl-1-methylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

203.05824 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.065516 139.7
[M+Na]+ 226.047458 151.1
[M-H]- 202.050964 143.0
[M+NH4]+ 221.092063 160.3
[M+K]+ 242.021398 147.8
[M+H-H2O]+ 186.055500 134.1
[M+HCOO]- 248.056441 163.0
[M+CH3COO]- 262.072091 183.3
[M+Na-2H]- 224.032906 144.9
[M]+ 203.05769142 143.5
[M]- 203.05878858 143.5
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