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]+ 215.081506 149.6
[M+Na]+ 237.063448 161.4
[M-H]- 213.066954 151.2
[M+NH4]+ 232.108053 167.2
[M+K]+ 253.037388 155.9
[M+H-H2O]+ 197.071490 136.5
[M+HCOO]- 259.072431 168.3
[M+CH3COO]- 273.088081 196.3
[M+Na-2H]- 235.048896 153.9
[M]+ 214.07368142 146.7
[M]- 214.07477858 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