CID 21279872

3-(cyanomethyl)-1h-indole-5-carboxylic acid

Structural Information

Molecular Formula
C11H8N2O2
SMILES
C1=CC2=C(C=C1C(=O)O)C(=CN2)CC#N
InChI
InChI=1S/C11H8N2O2/c12-4-3-8-6-13-10-2-1-7(11(14)15)5-9(8)10/h1-2,5-6,13H,3H2,(H,14,15)
InChIKey
BCROULFFMJVVTM-UHFFFAOYSA-N
Compound name
3-(cyanomethyl)-1H-indole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

200.05858 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06586 144.1
[M+Na]+ 223.04780 155.8
[M+NH4]+ 218.09240 148.1
[M+K]+ 239.02174 148.7
[M-H]- 199.05130 137.1
[M+Na-2H]- 221.03325 146.4
[M]+ 200.05803 142.8
[M]- 200.05913 142.8
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