CID 53967

Brn 1781912

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CCC(C)(C#C)OC(=O)NC(=O)N
InChI
InChI=1S/C8H12N2O3/c1-4-8(3,5-2)13-7(12)10-6(9)11/h1H,5H2,2-3H3,(H3,9,10,11,12)
InChIKey
STYRAZKNETZDFP-UHFFFAOYSA-N
Compound name
3-methylpent-1-yn-3-yl N-carbamoylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.0848 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.092076 144.8
[M+Na]+ 207.074018 152.1
[M-H]- 183.077524 143.9
[M+NH4]+ 202.118623 161.5
[M+K]+ 223.047958 152.0
[M+H-H2O]+ 167.082060 133.6
[M+HCOO]- 229.083001 161.3
[M+CH3COO]- 243.098651 192.6
[M+Na-2H]- 205.059466 147.3
[M]+ 184.08425142 138.9
[M]- 184.08534858 138.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.