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

57
Patents

200.05858 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06586 145.2
[M+Na]+ 223.04780 157.3
[M-H]- 199.05130 146.9
[M+NH4]+ 218.09240 163.2
[M+K]+ 239.02174 152.0
[M+H-H2O]+ 183.05584 132.2
[M+HCOO]- 245.05678 164.1
[M+CH3COO]- 259.07243 194.2
[M+Na-2H]- 221.03325 150.0
[M]+ 200.05803 142.1
[M]- 200.05913 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