CID 21279878

Methyl 3-(cyanomethyl)-1h-indole-5-carboxylate

Structural Information

Molecular Formula
C12H10N2O2
SMILES
COC(=O)C1=CC2=C(C=C1)NC=C2CC#N
InChI
InChI=1S/C12H10N2O2/c1-16-12(15)8-2-3-11-10(6-8)9(4-5-13)7-14-11/h2-3,6-7,14H,4H2,1H3
InChIKey
VLFBRVZBFMLNAS-UHFFFAOYSA-N
Compound name
methyl 3-(cyanomethyl)-1H-indole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

214.07423 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.08151 147.7
[M+Na]+ 237.06345 159.8
[M+NH4]+ 232.10805 151.9
[M+K]+ 253.03739 152.2
[M-H]- 213.06695 141.1
[M+Na-2H]- 235.04890 150.4
[M]+ 214.07368 146.6
[M]- 214.07478 146.6
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