CID 170999790

2-{4-[(tert-butoxy)carbonyl]-1,4-diazepan-1-yl}but-3-enoicacid

Structural Information

Molecular Formula
C14H24N2O4
SMILES
CC(C)(C)OC(=O)N1CCCN(CC1)C(C=C)C(=O)O
InChI
InChI=1S/C14H24N2O4/c1-5-11(12(17)18)15-7-6-8-16(10-9-15)13(19)20-14(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,17,18)
InChIKey
GEXHHGBRQRQGCU-UHFFFAOYSA-N
Compound name
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.1736 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.18088 159.8
[M+Na]+ 307.16282 161.7
[M-H]- 283.16632 159.7
[M+NH4]+ 302.20742 171.2
[M+K]+ 323.13676 165.7
[M+H-H2O]+ 267.17086 152.5
[M+HCOO]- 329.17180 171.2
[M+CH3COO]- 343.18745 198.8
[M+Na-2H]- 305.14827 159.4
[M]+ 284.17305 155.0
[M]- 284.17415 155.0
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

No patent data available for this compound.