CID 7213332

1-boc-5-cyanoindole

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂

SMILES

CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=C2)C#N

InChI

InChI=1S/C14H14N2O2/c1-14(2,3)18-13(17)16-7-6-11-8-10(9-15)4-5-12(11)16/h4-8H,1-3H3

InChIKey

OYPSWAHXXPMBGM-UHFFFAOYSA-N

Compound name

tert-butyl 5-cyanoindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 242.10553 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	243.11281	161.2
[M+Na]+	265.09475	172.9
[M-H]-	241.09825	164.1
[M+NH4]+	260.13935	178.6
[M+K]+	281.06869	168.3
[M+H-H2O]+	225.10279	148.1
[M+HCOO]-	287.10373	179.1
[M+CH3COO]-	301.11938	203.1
[M+Na-2H]-	263.08020	165.3
[M]+	242.10498	159.9
[M]-	242.10608	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe