CID 4356692

1-butyryl-3-(3,4-dichlorophenyl)-1-methylurea

Structural Information

Molecular Formula

C₁₂H₁₄Cl₂N₂O₂

SMILES

CCCC(=O)N(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl

InChI

InChI=1S/C12H14Cl2N2O2/c1-3-4-11(17)16(2)12(18)15-8-5-6-9(13)10(14)7-8/h5-7H,3-4H2,1-2H3,(H,15,18)

InChIKey

LFHJNUCNZQKQJM-UHFFFAOYSA-N

Compound name

N-[(3,4-dichlorophenyl)carbamoyl]-N-methylbutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.04324 Da
Monoisotopic Mass: 3.8
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]+	289.050516	162.9
[M+Na]+	311.032458	170.7
[M-H]-	287.035964	167.5
[M+NH4]+	306.077063	180.3
[M+K]+	327.006398	166.7
[M+H-H2O]+	271.040500	158.1
[M+HCOO]-	333.041441	178.4
[M+CH3COO]-	347.057091	206.1
[M+Na-2H]-	309.017906	164.2
[M]+	288.04269142	167.8
[M]-	288.04378858	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe