CID 165660926

En300-37327672

Structural Information

Molecular Formula
C18H30BF2NO4
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/2\CCN(CCC2(F)F)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H30BF2NO4/c1-15(2,3)24-14(23)22-10-8-13(18(20,21)9-11-22)12-19-25-16(4,5)17(6,7)26-19/h12H,8-11H2,1-7H3/b13-12+
InChIKey
AHHJGGBYRCGMMJ-OUKQBFOZSA-N
Compound name
tert-butyl (5E)-4,4-difluoro-5-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]azepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.2236 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.23088 171.0
[M+Na]+ 396.21282 176.2
[M-H]- 372.21632 175.7
[M+NH4]+ 391.25742 186.3
[M+K]+ 412.18676 179.1
[M+H-H2O]+ 356.22086 164.9
[M+HCOO]- 418.22180 180.7
[M+CH3COO]- 432.23745 215.2
[M+Na-2H]- 394.19827 172.6
[M]+ 373.22305 167.6
[M]- 373.22415 167.6
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.