CID 64087146

Methyl n-(but-3-yn-1-yl)carbamate

Structural Information

Molecular Formula
C6H9NO2
SMILES
COC(=O)NCCC#C
InChI
InChI=1S/C6H9NO2/c1-3-4-5-7-6(8)9-2/h1H,4-5H2,2H3,(H,7,8)
InChIKey
LJPHYXIRXHSNCJ-UHFFFAOYSA-N
Compound name
methyl N-but-3-ynylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

127.06333 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 125.2
[M+Na]+ 150.052548 134.1
[M-H]- 126.056054 125.0
[M+NH4]+ 145.097153 144.8
[M+K]+ 166.026488 133.5
[M+H-H2O]+ 110.060590 114.4
[M+HCOO]- 172.061531 144.1
[M+CH3COO]- 186.077181 181.8
[M+Na-2H]- 148.037996 130.6
[M]+ 127.06278142 121.0
[M]- 127.06387858 121.0
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

patents stripe