CID 33346

26173-48-8

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₄

SMILES

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

InChI

InChI=1S/C16H15N3O4/c1-22-14(20)10-4-8-13(9-5-10)23-15(21)11-2-6-12(7-3-11)19-16(17)18/h2-9H,1H3,(H4,17,18,19)

InChIKey

NIBWPUGZCXNNPC-UHFFFAOYSA-N

Compound name

(4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 313.10626 Da
Monoisotopic Mass: 1.7
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]+	314.11354	171.6
[M+Na]+	336.09548	176.7
[M-H]-	312.09898	178.8
[M+NH4]+	331.14008	184.8
[M+K]+	352.06942	175.1
[M+H-H2O]+	296.10352	162.5
[M+HCOO]-	358.10446	197.0
[M+CH3COO]-	372.12011	213.7
[M+Na-2H]-	334.08093	173.2
[M]+	313.10571	171.3
[M]-	313.10681	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe