CID 213001

1,3-propanediol, 2-methyl-, dicarbamate

Structural Information

Molecular Formula

C₆H₁₂N₂O₄

SMILES

CC(COC(=O)N)COC(=O)N

InChI

InChI=1S/C6H12N2O4/c1-4(2-11-5(7)9)3-12-6(8)10/h4H,2-3H2,1H3,(H2,7,9)(H2,8,10)

InChIKey

BJEMWSMDPJQCBQ-UHFFFAOYSA-N

Compound name

(3-carbamoyloxy-2-methylpropyl) carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 176.07971 Da
Monoisotopic Mass: -0.6
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]+	177.086986	137.6
[M+Na]+	199.068928	142.9
[M-H]-	175.072434	136.8
[M+NH4]+	194.113533	156.3
[M+K]+	215.042868	144.0
[M+H-H2O]+	159.076970	131.6
[M+HCOO]-	221.077911	160.5
[M+CH3COO]-	235.093561	183.4
[M+Na-2H]-	197.054376	139.0
[M]+	176.07916142	137.3
[M]-	176.08025858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe