CID 98268

13991-74-7

Structural Information

Molecular Formula

C₁₂H₂₀ClN₃O₄

SMILES

CCOC(=O)C1(CCCCC1)NC(=O)N(CCCl)N=O

InChI

InChI=1S/C12H20ClN3O4/c1-2-20-10(17)12(6-4-3-5-7-12)14-11(18)16(15-19)9-8-13/h2-9H2,1H3,(H,14,18)

InChIKey

FPIQZBQZKBKLEI-UHFFFAOYSA-N

Compound name

ethyl 1-[[2-chloroethyl(nitroso)carbamoyl]amino]cyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16968
Patents: 305.11423 Da
Monoisotopic Mass: 2.3
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]+	306.12151	167.2
[M+Na]+	328.10345	173.1
[M+NH4]+	323.14805	174.0
[M+K]+	344.07739	167.4
[M-H]-	304.10695	168.0
[M+Na-2H]-	326.08890	171.3
[M]+	305.11368	168.0
[M]-	305.11478	168.0

Literature stripe

literature stripe

Patent stripe

patents stripe