CID 854040

1-methylindole-3-carboxylic acid

Structural Information

Molecular Formula
C10H9NO2
SMILES
CN1C=C(C2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C10H9NO2/c1-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)
InChIKey
HVRCLXXJIQTXHC-UHFFFAOYSA-N
Compound name
1-methylindole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

840
Patents

175.06332 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 134.3
[M+Na]+ 198.05254 147.7
[M+NH4]+ 193.09714 142.7
[M+K]+ 214.02648 143.6
[M-H]- 174.05604 135.4
[M+Na-2H]- 196.03799 140.4
[M]+ 175.06277 136.4
[M]- 175.06387 136.4
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