CID 10313261

269726-49-0

Structural Information

Molecular Formula

C₉H₁₃N₃

SMILES

CC(C)(C)N1C=C(C=C1N)C#N

InChI

InChI=1S/C9H13N3/c1-9(2,3)12-6-7(5-10)4-8(12)11/h4,6H,11H2,1-3H3

InChIKey

HPWLCRFUNOGQMD-UHFFFAOYSA-N

Compound name

5-amino-1-tert-butylpyrrole-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 163.11095 Da
Monoisotopic Mass: 0.9
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]+	164.11823	139.6
[M+Na]+	186.10017	149.8
[M-H]-	162.10367	141.5
[M+NH4]+	181.14477	158.5
[M+K]+	202.07411	147.6
[M+H-H2O]+	146.10821	127.0
[M+HCOO]-	208.10915	158.6
[M+CH3COO]-	222.12480	193.6
[M+Na-2H]-	184.08562	143.4
[M]+	163.11040	133.8
[M]-	163.11150	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe