CID 19066

(2-phenoxyethyl)guanidine

Structural Information

Molecular Formula

C₉H₁₃N₃O

SMILES

C1=CC=C(C=C1)OCCN=C(N)N

InChI

InChI=1S/C9H13N3O/c10-9(11)12-6-7-13-8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,10,11,12)

InChIKey

ZCMYPKSIEFFUBO-UHFFFAOYSA-N

Compound name

2-(2-phenoxyethyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 179.10587 Da
Monoisotopic Mass: 0.3
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]+	180.113146	137.9
[M+Na]+	202.095088	143.2
[M-H]-	178.098594	141.7
[M+NH4]+	197.139693	156.9
[M+K]+	218.069028	141.8
[M+H-H2O]+	162.103130	130.7
[M+HCOO]-	224.104071	165.2
[M+CH3COO]-	238.119721	188.8
[M+Na-2H]-	200.080536	144.1
[M]+	179.10532142	135.4
[M]-	179.10641858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe