CID 11948101

Schembl12155628

Structural Information

Molecular Formula

C₂₀H₂₀N₂O₄

SMILES

CC1=CC=C(C=C1)NC2=C(C(=O)OC3=CC=CC=C32)CNCC(=O)OC

InChI

InChI=1S/C20H20N2O4/c1-13-7-9-14(10-8-13)22-19-15-5-3-4-6-17(15)26-20(24)16(19)11-21-12-18(23)25-2/h3-10,21-22H,11-12H2,1-2H3

InChIKey

NGSGOGHHKPPYMO-UHFFFAOYSA-N

Compound name

methyl 2-[[4-(4-methylanilino)-2-oxochromen-3-yl]methylamino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 352.1423 Da
Monoisotopic Mass: 3.4
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]+	353.149576	183.1
[M+Na]+	375.131518	190.3
[M-H]-	351.135024	191.6
[M+NH4]+	370.176123	195.1
[M+K]+	391.105458	187.4
[M+H-H2O]+	335.139560	173.6
[M+HCOO]-	397.140501	206.2
[M+CH3COO]-	411.156151	219.9
[M+Na-2H]-	373.116966	188.6
[M]+	352.14175142	187.3
[M]-	352.14284858	187.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe