CID 3037028

Pentamustine

Structural Information

Molecular Formula

C₈H₁₆ClN₃O₂

SMILES

CC(C)(C)CNC(=O)N(CCCl)N=O

InChI

InChI=1S/C8H16ClN3O2/c1-8(2,3)6-10-7(13)12(11-14)5-4-9/h4-6H2,1-3H3,(H,10,13)

InChIKey

UOAFGUOASVSLPK-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-(2,2-dimethylpropyl)-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 7828
Patents: 221.09311 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]+	222.100386	150.5
[M+Na]+	244.082328	156.6
[M-H]-	220.085834	153.5
[M+NH4]+	239.126933	170.3
[M+K]+	260.056268	156.4
[M+H-H2O]+	204.090370	145.4
[M+HCOO]-	266.091311	172.5
[M+CH3COO]-	280.106961	199.1
[M+Na-2H]-	242.067776	155.8
[M]+	221.09256142	155.2
[M]-	221.09365858	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe