CID 72246453

1502197-40-1

Structural Information

Molecular Formula

C₆H₁₃N₃O

SMILES

C1CNCC1CNC(=O)N

InChI

InChI=1S/C6H13N3O/c7-6(10)9-4-5-1-2-8-3-5/h5,8H,1-4H2,(H3,7,9,10)

InChIKey

JLQKHGQBZVLLOZ-UHFFFAOYSA-N

Compound name

pyrrolidin-3-ylmethylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 143.10587 Da
Monoisotopic Mass: -1.1
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]+	144.113146	131.1
[M+Na]+	166.095088	135.4
[M-H]-	142.098594	130.9
[M+NH4]+	161.139693	151.0
[M+K]+	182.069028	133.9
[M+H-H2O]+	126.103130	124.3
[M+HCOO]-	188.104071	152.4
[M+CH3COO]-	202.119721	173.6
[M+Na-2H]-	164.080536	134.5
[M]+	143.10532142	123.7
[M]-	143.10641858	123.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe