CID 6424793

1-(cyanomethyl)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C11H8N2O2
SMILES
C1=CC=C2C(=C1)C=C(N2CC#N)C(=O)O
InChI
InChI=1S/C11H8N2O2/c12-5-6-13-9-4-2-1-3-8(9)7-10(13)11(14)15/h1-4,7H,6H2,(H,14,15)
InChIKey
SLQUFVJVTDUONL-UHFFFAOYSA-N
Compound name
1-(cyanomethyl)indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

200.05858 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.065856 145.2
[M+Na]+ 223.047798 157.3
[M-H]- 199.051304 146.9
[M+NH4]+ 218.092403 163.2
[M+K]+ 239.021738 152.0
[M+H-H2O]+ 183.055840 132.2
[M+HCOO]- 245.056781 164.1
[M+CH3COO]- 259.072431 194.2
[M+Na-2H]- 221.033246 150.0
[M]+ 200.05803142 142.1
[M]- 200.05912858 142.1
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