CID 145874783

2375259-05-3

Structural Information

Molecular Formula
C7H11NO2
SMILES
COC(=O)CC(CC#C)N
InChI
InChI=1S/C7H11NO2/c1-3-4-6(8)5-7(9)10-2/h1,6H,4-5,8H2,2H3
InChIKey
POOCMMJFXYFJRT-UHFFFAOYSA-N
Compound name
methyl 3-aminohex-5-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

141.07898 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.08626 131.0
[M+Na]+ 164.06820 139.2
[M-H]- 140.07170 130.3
[M+NH4]+ 159.11280 149.7
[M+K]+ 180.04214 138.5
[M+H-H2O]+ 124.07624 120.2
[M+HCOO]- 186.07718 148.1
[M+CH3COO]- 200.09283 185.3
[M+Na-2H]- 162.05365 133.7
[M]+ 141.07843 125.7
[M]- 141.07953 125.7
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.