CID 456456

97844-81-0

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂

SMILES

C1=CC(=CC=C1C(=N)N)OCCCCCO

InChI

InChI=1S/C12H18N2O2/c13-12(14)10-4-6-11(7-5-10)16-9-3-1-2-8-15/h4-7,15H,1-3,8-9H2,(H3,13,14)

InChIKey

LXWVMVSVUBHKJV-UHFFFAOYSA-N

Compound name

4-(5-hydroxypentoxy)benzenecarboximidamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 24
Patents: 222.13683 Da
Monoisotopic Mass: 1.7
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]+	223.14411	151.4
[M+Na]+	245.12605	156.2
[M-H]-	221.12955	152.7
[M+NH4]+	240.17065	168.0
[M+K]+	261.09999	153.1
[M+H-H2O]+	205.13409	144.5
[M+HCOO]-	267.13503	174.5
[M+CH3COO]-	281.15068	192.4
[M+Na-2H]-	243.11150	155.0
[M]+	222.13628	149.8
[M]-	222.13738	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe