CID 23504

1,4-butanediol, dicarbamate

Structural Information

Molecular Formula
C6H12N2O4
SMILES
C(CCOC(=O)N)COC(=O)N
InChI
InChI=1S/C6H12N2O4/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
InChIKey
ONWSHWFYPNZPAA-UHFFFAOYSA-N
Compound name
4-carbamoyloxybutyl carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

113
Patents

176.07971 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.086986 136.8
[M+Na]+ 199.068928 142.3
[M-H]- 175.072434 136.0
[M+NH4]+ 194.113533 155.5
[M+K]+ 215.042868 142.9
[M+H-H2O]+ 159.076970 130.8
[M+HCOO]- 221.077911 160.7
[M+CH3COO]- 235.093561 182.5
[M+Na-2H]- 197.054376 139.6
[M]+ 176.07916142 137.2
[M]- 176.08025858 137.2
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