CID 3060788

Semicarbazide, 1,1-bis(2-chloroethyl)-

Structural Information

Molecular Formula

C₅H₁₁Cl₂N₃O

SMILES

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

InChI

InChI=1S/C5H11Cl2N3O/c6-1-3-10(4-2-7)9-5(8)11/h1-4H2,(H3,8,9,11)

InChIKey

FGTMBUMFZZYSBH-UHFFFAOYSA-N

Compound name

bis(2-chloroethyl)aminourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 199.02792 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]+	200.03520	142.3
[M+Na]+	222.01714	148.7
[M-H]-	198.02064	142.8
[M+NH4]+	217.06174	162.1
[M+K]+	237.99108	146.0
[M+H-H2O]+	182.02518	138.4
[M+HCOO]-	244.02612	159.2
[M+CH3COO]-	258.04177	191.4
[M+Na-2H]-	220.00259	145.9
[M]+	199.02737	143.8
[M]-	199.02847	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe