CID 3084777

40362-35-4

Structural Information

Molecular Formula

C₁₁H₁₅ClN₂O₂

SMILES

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

InChI

InChI=1S/C11H15ClN2O2/c1-2-3-4-16-11(15)7-5-8(13)10(12)9(14)6-7/h5-6H,2-4,13-14H2,1H3

InChIKey

KWAHAXIGLQCVRD-UHFFFAOYSA-N

Compound name

butyl 3,5-diamino-4-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 242.0822 Da
Monoisotopic Mass: 2.7
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]+	243.08948	154.0
[M+Na]+	265.07142	162.5
[M-H]-	241.07492	157.1
[M+NH4]+	260.11602	172.0
[M+K]+	281.04536	158.3
[M+H-H2O]+	225.07946	148.7
[M+HCOO]-	287.08040	173.8
[M+CH3COO]-	301.09605	196.7
[M+Na-2H]-	263.05687	155.6
[M]+	242.08165	155.8
[M]-	242.08275	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe