CID 26569

Benzoic acid, p-amidino-, benzyl ester

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₂

SMILES

C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C(=N)N

InChI

InChI=1S/C15H14N2O2/c16-14(17)12-6-8-13(9-7-12)15(18)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,16,17)

InChIKey

WGYXJBNWUHLUEU-UHFFFAOYSA-N

Compound name

benzyl 4-carbamimidoylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 254.10553 Da
Monoisotopic Mass: 2.9
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]+	255.112806	157.7
[M+Na]+	277.094748	163.0
[M-H]-	253.098254	163.8
[M+NH4]+	272.139353	173.2
[M+K]+	293.068688	159.5
[M+H-H2O]+	237.102790	149.6
[M+HCOO]-	299.103731	182.0
[M+CH3COO]-	313.119381	199.0
[M+Na-2H]-	275.080196	161.8
[M]+	254.10498142	155.2
[M]-	254.10607858	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe