CID 29709

19623-22-4

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₃

SMILES

C1=CC(=CC=C1C(=O)OCCCN=C(N)N)O

InChI

InChI=1S/C11H15N3O3/c12-11(13)14-6-1-7-17-10(16)8-2-4-9(15)5-3-8/h2-5,15H,1,6-7H2,(H4,12,13,14)

InChIKey

XFDLRECYTLJZBW-UHFFFAOYSA-N

Compound name

3-(diaminomethylideneamino)propyl 4-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.11134 Da
Monoisotopic Mass: 1.0
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]+	238.11862	152.9
[M+Na]+	260.10056	157.7
[M-H]-	236.10406	155.3
[M+NH4]+	255.14516	168.8
[M+K]+	276.07450	156.1
[M+H-H2O]+	220.10860	145.3
[M+HCOO]-	282.10954	177.6
[M+CH3COO]-	296.12519	197.5
[M+Na-2H]-	258.08601	155.6
[M]+	237.11079	150.9
[M]-	237.11189	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe