CID 366062

Nsc634238

Structural Information

Molecular Formula
C15H25NO3
SMILES
CCOC1C(CCCCN1C(=O)OC)CCC#CC
InChI
InChI=1S/C15H25NO3/c1-4-6-7-10-13-11-8-9-12-16(15(17)18-3)14(13)19-5-2/h13-14H,5,7-12H2,1-3H3
InChIKey
GAJJXDHITYZKPU-UHFFFAOYSA-N
Compound name
methyl 2-ethoxy-3-pent-3-ynylazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.18344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.19072 152.2
[M+Na]+ 290.17266 157.1
[M-H]- 266.17616 153.2
[M+NH4]+ 285.21726 164.9
[M+K]+ 306.14660 158.5
[M+H-H2O]+ 250.18070 139.9
[M+HCOO]- 312.18164 163.9
[M+CH3COO]- 326.19729 204.9
[M+Na-2H]- 288.15811 152.2
[M]+ 267.18289 145.5
[M]- 267.18399 145.5
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.