CID 21279872

Refchem:494726

Structural Information

Molecular Formula
C11H8N2O2
SMILES
C1=CC2=C(C=C1C(=O)O)C(=CN2)CC#N
InChI
InChI=1S/C11H8N2O2/c12-4-3-8-6-13-10-2-1-7(11(14)15)5-9(8)10/h1-2,5-6,13H,3H2,(H,14,15)
InChIKey
BCROULFFMJVVTM-UHFFFAOYSA-N
Compound name
3-(cyanomethyl)-1H-indole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

200.05858 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06586 146.6
[M+Na]+ 223.04780 158.3
[M-H]- 199.05130 147.1
[M+NH4]+ 218.09240 164.0
[M+K]+ 239.02174 152.3
[M+H-H2O]+ 183.05584 133.9
[M+HCOO]- 245.05678 164.2
[M+CH3COO]- 259.07243 191.9
[M+Na-2H]- 221.03325 150.9
[M]+ 200.05803 141.8
[M]- 200.05913 141.8
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