CID 821052

5,6,7-trimethoxy-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C12H13NO5
SMILES
COC1=C(C(=C2C(=C1)C=C(N2)C(=O)O)OC)OC
InChI
InChI=1S/C12H13NO5/c1-16-8-5-6-4-7(12(14)15)13-9(6)11(18-3)10(8)17-2/h4-5,13H,1-3H3,(H,14,15)
InChIKey
JZMUJQGIASARGH-UHFFFAOYSA-N
Compound name
5,6,7-trimethoxy-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

138
Patents

251.07938 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.086656 151.3
[M+Na]+ 274.068598 162.0
[M-H]- 250.072104 153.3
[M+NH4]+ 269.113203 169.3
[M+K]+ 290.042538 159.6
[M+H-H2O]+ 234.076640 145.5
[M+HCOO]- 296.077581 172.8
[M+CH3COO]- 310.093231 190.3
[M+Na-2H]- 272.054046 155.0
[M]+ 251.07883142 157.5
[M]- 251.07992858 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe