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]+ 310.23768 163.4
[M+Na]+ 332.21962 168.1
[M-H]- 308.22312 164.5
[M+NH4]+ 327.26422 176.4
[M+K]+ 348.19356 168.6
[M+H-H2O]+ 292.22766 151.5
[M+HCOO]- 354.22860 173.5
[M+CH3COO]- 368.24425 212.7
[M+Na-2H]- 330.20507 162.2
[M]+ 309.22985 157.4
[M]- 309.23095 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.