CID 2761032

1,2-dimethylindole-3-carboxylic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
CC1=C(C2=CC=CC=C2N1C)C(=O)O
InChI
InChI=1S/C11H11NO2/c1-7-10(11(13)14)8-5-3-4-6-9(8)12(7)2/h3-6H,1-2H3,(H,13,14)
InChIKey
XYRXQPDMBJNYIU-UHFFFAOYSA-N
Compound name
1,2-dimethylindole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

103
Patents

189.07898 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 137.9
[M+Na]+ 212.06820 149.2
[M-H]- 188.07170 141.1
[M+NH4]+ 207.11280 159.2
[M+K]+ 228.04214 145.9
[M+H-H2O]+ 172.07624 132.4
[M+HCOO]- 234.07718 160.8
[M+CH3COO]- 248.09283 182.0
[M+Na-2H]- 210.05365 143.0
[M]+ 189.07843 140.9
[M]- 189.07953 140.9
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