CID 83806

13908-92-4

Structural Information

Molecular Formula

C₅H₉ClFN₃O₂

SMILES

C(CCl)NC(=O)N(CCF)N=O

InChI

InChI=1S/C5H9ClFN3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)

InChIKey

SMNFXAFXLXHKSF-UHFFFAOYSA-N

Compound name

3-(2-chloroethyl)-1-(2-fluoroethyl)-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 197.03673 Da
Monoisotopic Mass: 1.0
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]+	198.04401	138.1
[M+Na]+	220.02595	144.9
[M-H]-	196.02945	139.9
[M+NH4]+	215.07055	158.6
[M+K]+	235.99989	144.7
[M+H-H2O]+	180.03399	131.9
[M+HCOO]-	242.03493	161.7
[M+CH3COO]-	256.05058	193.1
[M+Na-2H]-	218.01140	143.8
[M]+	197.03618	141.2
[M]-	197.03728	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe