CID 11459397

129822-48-6

Structural Information

Molecular Formula

C₁₃H₁₄ClNO₂

SMILES

CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=C2)Cl

InChI

InChI=1S/C13H14ClNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3

InChIKey

GBBULIKZPZSTLA-UHFFFAOYSA-N

Compound name

tert-butyl 5-chloroindole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 251.0713 Da
Monoisotopic Mass: 3.9
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]+	252.078576	155.6
[M+Na]+	274.060518	166.9
[M-H]-	250.064024	159.8
[M+NH4]+	269.105123	176.0
[M+K]+	290.034458	162.6
[M+H-H2O]+	234.068560	150.4
[M+HCOO]-	296.069501	173.0
[M+CH3COO]-	310.085151	191.5
[M+Na-2H]-	272.045966	160.9
[M]+	251.07075142	162.0
[M]-	251.07184858	162.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe