CID 708049

5-methoxy-1,2-dimethyl-1h-indole-3-carboxylic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
CC1=C(C2=C(N1C)C=CC(=C2)OC)C(=O)O
InChI
InChI=1S/C12H13NO3/c1-7-11(12(14)15)9-6-8(16-3)4-5-10(9)13(7)2/h4-6H,1-3H3,(H,14,15)
InChIKey
RJUBRYYKCHYVEP-UHFFFAOYSA-N
Compound name
5-methoxy-1,2-dimethylindole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

66
Patents

219.08954 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 145.2
[M+Na]+ 242.078758 156.8
[M-H]- 218.082264 148.6
[M+NH4]+ 237.123363 165.5
[M+K]+ 258.052698 153.9
[M+H-H2O]+ 202.086800 139.6
[M+HCOO]- 264.087741 167.9
[M+CH3COO]- 278.103391 188.4
[M+Na-2H]- 240.064206 149.1
[M]+ 219.08899142 150.4
[M]- 219.09008858 150.4
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