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]+ 201.065856 146.6
[M+Na]+ 223.047798 158.3
[M-H]- 199.051304 147.1
[M+NH4]+ 218.092403 164.0
[M+K]+ 239.021738 152.3
[M+H-H2O]+ 183.055840 133.9
[M+HCOO]- 245.056781 164.2
[M+CH3COO]- 259.072431 191.9
[M+Na-2H]- 221.033246 150.9
[M]+ 200.05803142 141.8
[M]- 200.05912858 141.8
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