CID 131360433

3-cyano-1-methyl-1h-indole-5-carboxylic acid

Structural Information

Molecular Formula
C11H8N2O2
SMILES
CN1C=C(C2=C1C=CC(=C2)C(=O)O)C#N
InChI
InChI=1S/C11H8N2O2/c1-13-6-8(5-12)9-4-7(11(14)15)2-3-10(9)13/h2-4,6H,1H3,(H,14,15)
InChIKey
BQUCRZONTDHVND-UHFFFAOYSA-N
Compound name
3-cyano-1-methylindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 144.9
[M+Na]+ 223.047798 157.8
[M-H]- 199.051304 147.0
[M+NH4]+ 218.092403 163.2
[M+K]+ 239.021738 152.7
[M+H-H2O]+ 183.055840 132.3
[M+HCOO]- 245.056781 163.9
[M+CH3COO]- 259.072431 195.3
[M+Na-2H]- 221.033246 149.1
[M]+ 200.05803142 142.2
[M]- 200.05912858 142.2
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

No patent data available for this compound.