CID 118368

32961-44-7

Structural Information

Molecular Formula

C₁₁H₁₅ClN₂O₂

SMILES

CC(C)COC(=O)C1=CC(=C(C(=C1)N)Cl)N

InChI

InChI=1S/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3

InChIKey

KHUIRIRTZCOEMK-UHFFFAOYSA-N

Compound name

2-methylpropyl 3,5-diamino-4-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 901
Patents: 242.0822 Da
Monoisotopic Mass: 2.8
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]+	243.08948	154.2
[M+Na]+	265.07142	162.4
[M-H]-	241.07492	157.4
[M+NH4]+	260.11602	172.1
[M+K]+	281.04536	158.8
[M+H-H2O]+	225.07946	149.1
[M+HCOO]-	287.08040	173.0
[M+CH3COO]-	301.09605	197.7
[M+Na-2H]-	263.05687	154.6
[M]+	242.08165	155.4
[M]-	242.08275	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe