CID 130049713

3-cyano-5-methyl-1h-indole-6-carboxylic acid

Structural Information

Molecular Formula
C11H8N2O2
SMILES
CC1=CC2=C(C=C1C(=O)O)NC=C2C#N
InChI
InChI=1S/C11H8N2O2/c1-6-2-9-7(4-12)5-13-10(9)3-8(6)11(14)15/h2-3,5,13H,1H3,(H,14,15)
InChIKey
UUKLHDSHQXFCIY-UHFFFAOYSA-N
Compound name
3-cyano-5-methyl-1H-indole-6-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]+ 201.06586 146.5
[M+Na]+ 223.04780 158.9
[M-H]- 199.05130 147.4
[M+NH4]+ 218.09240 164.1
[M+K]+ 239.02174 153.1
[M+H-H2O]+ 183.05584 134.1
[M+HCOO]- 245.05678 164.1
[M+CH3COO]- 259.07243 193.0
[M+Na-2H]- 221.03325 150.1
[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

No patent data available for this compound.