CID 3445901

4,6-dimethyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
CC1=CC(=C2C=C(NC2=C1)C(=O)O)C
InChI
InChI=1S/C11H11NO2/c1-6-3-7(2)8-5-10(11(13)14)12-9(8)4-6/h3-5,12H,1-2H3,(H,13,14)
InChIKey
HRHYVQGVACIBPS-UHFFFAOYSA-N
Compound name
4,6-dimethyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

189.07898 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 138.6
[M+Na]+ 212.068198 149.5
[M-H]- 188.071704 140.5
[M+NH4]+ 207.112803 159.2
[M+K]+ 228.042138 145.3
[M+H-H2O]+ 172.076240 133.4
[M+HCOO]- 234.077181 160.0
[M+CH3COO]- 248.092831 179.5
[M+Na-2H]- 210.053646 143.2
[M]+ 189.07843142 139.8
[M]- 189.07952858 139.8
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