CID 176662

Brunfelsamidine

Structural Information

Molecular Formula

C₅H₇N₃

SMILES

C1=CNC=C1C(=N)N

InChI

InChI=1S/C5H7N3/c6-5(7)4-1-2-8-3-4/h1-3,8H,(H3,6,7)

InChIKey

XVEVWOAHSYZRQE-UHFFFAOYSA-N

Compound name

1H-pyrrole-3-carboximidamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 109.063995 Da
Monoisotopic Mass: -0.3
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]+	110.071271	120.0
[M+Na]+	132.053213	126.8
[M-H]-	108.056719	120.7
[M+NH4]+	127.097818	141.4
[M+K]+	148.027153	124.6
[M+H-H2O]+	92.061255	113.7
[M+HCOO]-	154.062196	144.3
[M+CH3COO]-	168.077846	168.3
[M+Na-2H]-	130.038661	125.9
[M]+	109.06344642	113.8
[M]-	109.06454358	113.8

Literature stripe

literature stripe

Patent stripe

patents stripe