CID 25219664

(3-formyl-5-methoxy-1h-indol-1-yl)acetic acid

Structural Information

Molecular Formula
C12H11NO4
SMILES
COC1=CC2=C(C=C1)N(C=C2C=O)CC(=O)O
InChI
InChI=1S/C12H11NO4/c1-17-9-2-3-11-10(4-9)8(7-14)5-13(11)6-12(15)16/h2-5,7H,6H2,1H3,(H,15,16)
InChIKey
JYRWZDUJNNTMMI-UHFFFAOYSA-N
Compound name
2-(3-formyl-5-methoxyindol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

233.0688 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.076076 147.3
[M+Na]+ 256.058018 158.0
[M-H]- 232.061524 150.3
[M+NH4]+ 251.102623 166.5
[M+K]+ 272.031958 155.1
[M+H-H2O]+ 216.066060 141.3
[M+HCOO]- 278.067001 170.4
[M+CH3COO]- 292.082651 188.4
[M+Na-2H]- 254.043466 152.0
[M]+ 233.06825142 152.8
[M]- 233.06934858 152.8
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