CID 29703

19623-19-9

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₂

SMILES

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

InChI

InChI=1S/C11H15N3O2/c12-11(13)14-7-4-8-16-10(15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,12,13,14)

InChIKey

WEHXIAHXTQLMEU-UHFFFAOYSA-N

Compound name

3-(diaminomethylideneamino)propyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 221.11642 Da
Monoisotopic Mass: 0.9
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]+	222.12370	150.0
[M+Na]+	244.10564	154.4
[M-H]-	220.10914	153.5
[M+NH4]+	239.15024	167.1
[M+K]+	260.07958	153.0
[M+H-H2O]+	204.11368	142.3
[M+HCOO]-	266.11462	176.1
[M+CH3COO]-	280.13027	196.4
[M+Na-2H]-	242.09109	153.9
[M]+	221.11587	148.2
[M]-	221.11697	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe