CID 101391

Chloroethylmethylnitrosourea

Structural Information

Molecular Formula

C₄H₈ClN₃O₂

SMILES

CN(C(=O)NCCCl)N=O

InChI

InChI=1S/C4H8ClN3O2/c1-8(7-10)4(9)6-3-2-5/h2-3H2,1H3,(H,6,9)

InChIKey

LQTIRBDBDLBOTK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 165.0305 Da
Monoisotopic Mass: 0.4
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]+	166.03778	131.9
[M+Na]+	188.01972	139.1
[M-H]-	164.02322	135.2
[M+NH4]+	183.06432	153.7
[M+K]+	203.99366	139.5
[M+H-H2O]+	148.02776	126.8
[M+HCOO]-	210.02870	156.7
[M+CH3COO]-	224.04435	187.4
[M+Na-2H]-	186.00517	138.5
[M]+	165.02995	135.6
[M]-	165.03105	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe