CID 55903

Nc5cop3xa3

Structural Information

Molecular Formula

C₁₇H₁₇N₃O₄

SMILES

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

InChI

InChI=1S/C17H17N3O4/c1-2-23-15(21)11-5-9-14(10-6-11)24-16(22)12-3-7-13(8-4-12)20-17(18)19/h3-10H,2H2,1H3,(H4,18,19,20)

InChIKey

QQEFLVAOLVLVTK-UHFFFAOYSA-N

Compound name

(4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 327.12192 Da
Monoisotopic Mass: 2.0
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]+	328.129196	176.1
[M+Na]+	350.111138	180.8
[M-H]-	326.114644	183.1
[M+NH4]+	345.155743	188.7
[M+K]+	366.085078	178.9
[M+H-H2O]+	310.119180	166.8
[M+HCOO]-	372.120121	201.2
[M+CH3COO]-	386.135771	216.7
[M+Na-2H]-	348.096586	177.2
[M]+	327.12137142	176.2
[M]-	327.12246858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe