CID 366061

Nsc634237

Structural Information

Molecular Formula
C18H31NO3
SMILES
CCOC1C(CCCCN1C(=O)OC(C)C)(C)CCC#CC
InChI
InChI=1S/C18H31NO3/c1-6-8-9-12-18(5)13-10-11-14-19(16(18)21-7-2)17(20)22-15(3)4/h15-16H,7,9-14H2,1-5H3
InChIKey
XPCAIVGGLBKODX-UHFFFAOYSA-N
Compound name
propan-2-yl 2-ethoxy-3-methyl-3-pent-3-ynylazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.2304 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.237676 163.4
[M+Na]+ 332.219618 168.1
[M-H]- 308.223124 164.5
[M+NH4]+ 327.264223 176.4
[M+K]+ 348.193558 168.6
[M+H-H2O]+ 292.227660 151.5
[M+HCOO]- 354.228601 173.5
[M+CH3COO]- 368.244251 212.7
[M+Na-2H]- 330.205066 162.2
[M]+ 309.22985142 157.4
[M]- 309.23094858 157.4
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.