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]+ 185.09208 144.8
[M+Na]+ 207.07402 152.1
[M-H]- 183.07752 143.9
[M+NH4]+ 202.11862 161.5
[M+K]+ 223.04796 152.0
[M+H-H2O]+ 167.08206 133.6
[M+HCOO]- 229.08300 161.3
[M+CH3COO]- 243.09865 192.6
[M+Na-2H]- 205.05947 147.3
[M]+ 184.08425 138.9
[M]- 184.08535 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.