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 149.6
[M+Na]+ 237.06345 161.4
[M-H]- 213.06695 151.2
[M+NH4]+ 232.10805 167.2
[M+K]+ 253.03739 155.9
[M+H-H2O]+ 197.07149 136.5
[M+HCOO]- 259.07243 168.3
[M+CH3COO]- 273.08808 196.3
[M+Na-2H]- 235.04890 153.9
[M]+ 214.07368 146.7
[M]- 214.07478 146.7
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