CID 294225

102433-45-4

Structural Information

Molecular Formula

C₁₅H₂₁ClN₂O

SMILES

CC1=CC2=C(CCCC2)C(=C1C)NC(=O)NCCCl

InChI

InChI=1S/C15H21ClN2O/c1-10-9-12-5-3-4-6-13(12)14(11(10)2)18-15(19)17-8-7-16/h9H,3-8H2,1-2H3,(H2,17,18,19)

InChIKey

ZCDDHYSPLQHDKA-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-(2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.13425 Da
Monoisotopic Mass: 3.6
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]+	281.141526	165.7
[M+Na]+	303.123468	171.9
[M-H]-	279.126974	169.5
[M+NH4]+	298.168073	183.5
[M+K]+	319.097408	166.8
[M+H-H2O]+	263.131510	159.9
[M+HCOO]-	325.132451	182.2
[M+CH3COO]-	339.148101	205.3
[M+Na-2H]-	301.108916	168.8
[M]+	280.13370142	165.5
[M]-	280.13479858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.