CID 3015798

Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1)

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₂

SMILES

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

InChI

InChI=1S/C14H13N3O2/c15-14(16)17-11-8-6-10(7-9-11)13(18)19-12-4-2-1-3-5-12/h1-9H,(H4,15,16,17)

InChIKey

PXPIXLVXGYQMFM-UHFFFAOYSA-N

Compound name

phenyl 4-(diaminomethylideneamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 84
Patents: 255.10077 Da
Monoisotopic Mass: 2.1
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]+	256.108046	157.0
[M+Na]+	278.089988	162.4
[M-H]-	254.093494	164.1
[M+NH4]+	273.134593	172.6
[M+K]+	294.063928	159.7
[M+H-H2O]+	238.098030	148.4
[M+HCOO]-	300.098971	183.5
[M+CH3COO]-	314.114621	202.5
[M+Na-2H]-	276.075436	161.5
[M]+	255.10022142	154.3
[M]-	255.10131858	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe