CID 13404581

2-(carbamidoimino)hexahydroazepine

Structural Information

Molecular Formula

C₇H₁₃N₃O

SMILES

C1CCC(=NCC1)NC(=O)N

InChI

InChI=1S/C7H13N3O/c8-7(11)10-6-4-2-1-3-5-9-6/h1-5H2,(H3,8,9,10,11)

InChIKey

GBGPFEUIUBKMBG-UHFFFAOYSA-N

Compound name

3,4,5,6-tetrahydro-2H-azepin-7-ylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 155.10587 Da
Monoisotopic Mass: -0.6
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]+	156.11315	130.1
[M+Na]+	178.09509	133.0
[M-H]-	154.09859	132.6
[M+NH4]+	173.13969	147.3
[M+K]+	194.06903	137.0
[M+H-H2O]+	138.10313	122.8
[M+HCOO]-	200.10407	151.1
[M+CH3COO]-	214.11972	180.3
[M+Na-2H]-	176.08054	135.4
[M]+	155.10532	121.5
[M]-	155.10642	121.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe