CID 50999066

937046-96-3

Structural Information

Molecular Formula

C₁₀H₁₃N₃O₂

SMILES

CC(C)(C)OC(=O)NN1C=CC=C1C#N

InChI

InChI=1S/C10H13N3O2/c1-10(2,3)15-9(14)12-13-6-4-5-8(13)7-11/h4-6H,1-3H3,(H,12,14)

InChIKey

SXUSNFHKHIJDRN-UHFFFAOYSA-N

Compound name

tert-butyl N-(2-cyanopyrrol-1-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 207.10077 Da
Monoisotopic Mass: 2.3
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]+	208.10805	149.5
[M+Na]+	230.08999	158.4
[M-H]-	206.09349	151.5
[M+NH4]+	225.13459	166.6
[M+K]+	246.06393	157.1
[M+H-H2O]+	190.09803	136.2
[M+HCOO]-	252.09897	168.4
[M+CH3COO]-	266.11462	198.3
[M+Na-2H]-	228.07544	153.4
[M]+	207.10022	145.8
[M]-	207.10132	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe