CID 3081349

Cloretazine

Structural Information

Molecular Formula

C₆H₁₄ClN₃O₅S₂

SMILES

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

InChI

InChI=1S/C6H14ClN3O5S2/c1-8-6(11)10(17(3,14)15)9(5-4-7)16(2,12)13/h4-5H2,1-3H3,(H,8,11)

InChIKey

PVCULFYROUOVGJ-UHFFFAOYSA-N

Compound name

1-[2-chloroethyl(methylsulfonyl)amino]-3-methyl-1-methylsulfonylurea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 64
References: 3102
Patents: 307.00635 Da
Monoisotopic Mass: -0.8
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]+	308.01363	161.6
[M+Na]+	329.99557	166.9
[M-H]-	305.99907	164.3
[M+NH4]+	325.04017	177.3
[M+K]+	345.96951	164.8
[M+H-H2O]+	290.00361	156.1
[M+HCOO]-	352.00455	171.0
[M+CH3COO]-	366.02020	206.8
[M+Na-2H]-	327.98102	164.7
[M]+	307.00580	168.5
[M]-	307.00690	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe