CID 166000590

3-cyano-4-methyl-1h-indole-7-carboxylic acid

Structural Information

Molecular Formula
C11H8N2O2
SMILES
CC1=C2C(=CNC2=C(C=C1)C(=O)O)C#N
InChI
InChI=1S/C11H8N2O2/c1-6-2-3-8(11(14)15)10-9(6)7(4-12)5-13-10/h2-3,5,13H,1H3,(H,14,15)
InChIKey
OJPSRGPPRGLCFQ-UHFFFAOYSA-N
Compound name
3-cyano-4-methyl-1H-indole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.05858 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.065856 146.5
[M+Na]+ 223.047798 158.9
[M-H]- 199.051304 147.4
[M+NH4]+ 218.092403 164.1
[M+K]+ 239.021738 153.1
[M+H-H2O]+ 183.055840 134.1
[M+HCOO]- 245.056781 164.1
[M+CH3COO]- 259.072431 193.0
[M+Na-2H]- 221.033246 150.1
[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

No patent data available for this compound.