CID 2578

Carmustine

Structural Information

Molecular Formula

C₅H₉Cl₂N₃O₂

SMILES

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

InChI

InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)

InChIKey

DLGOEMSEDOSKAD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4795
References: 48125
Patents: 213.00719 Da
Monoisotopic Mass: 1.5
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]+	214.014466	143.3
[M+Na]+	235.996408	150.4
[M-H]-	211.999914	145.7
[M+NH4]+	231.041013	163.5
[M+K]+	251.970348	148.8
[M+H-H2O]+	196.004450	138.9
[M+HCOO]-	258.005391	162.7
[M+CH3COO]-	272.021041	195.0
[M+Na-2H]-	233.981856	148.5
[M]+	213.00664142	148.3
[M]-	213.00773858	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe