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

6
Patents

176.07971 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.08699 137.6
[M+Na]+ 199.06893 142.9
[M-H]- 175.07243 136.8
[M+NH4]+ 194.11353 156.3
[M+K]+ 215.04287 144.0
[M+H-H2O]+ 159.07697 131.6
[M+HCOO]- 221.07791 160.5
[M+CH3COO]- 235.09356 183.4
[M+Na-2H]- 197.05438 139.0
[M]+ 176.07916 137.3
[M]- 176.08026 137.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe