CID 21368

Unii-k8704486g1

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CNC1=C(C=CC=C1OC)C(=O)OC

InChI

InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3

InChIKey

ZRWJIZYZTLTXJI-UHFFFAOYSA-N

Compound name

methyl 3-methoxy-2-(methylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 78
Patents: 195.08954 Da
Monoisotopic Mass: 2.6
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]+	196.096816	140.3
[M+Na]+	218.078758	148.3
[M-H]-	194.082264	144.5
[M+NH4]+	213.123363	159.9
[M+K]+	234.052698	147.6
[M+H-H2O]+	178.086800	134.2
[M+HCOO]-	240.087741	165.5
[M+CH3COO]-	254.103391	186.9
[M+Na-2H]-	216.064206	145.7
[M]+	195.08899142	143.6
[M]-	195.09008858	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe