CID 163321436

Tert-butyl 4-(4-aminophenyl)-6,6-difluoro-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula
C16H23F2N3O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC(C1)(F)F)C2=CC=C(C=C2)N
InChI
InChI=1S/C16H23F2N3O2/c1-15(2,3)23-14(22)21-9-8-20(10-16(17,18)11-21)13-6-4-12(19)5-7-13/h4-7H,8-11,19H2,1-3H3
InChIKey
RHYQVSLCNJAIER-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-aminophenyl)-6,6-difluoro-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.17584 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.18312 170.5
[M+Na]+ 350.16506 175.4
[M-H]- 326.16856 172.6
[M+NH4]+ 345.20966 182.7
[M+K]+ 366.13900 177.1
[M+H-H2O]+ 310.17310 160.4
[M+HCOO]- 372.17404 183.5
[M+CH3COO]- 386.18969 209.7
[M+Na-2H]- 348.15051 171.9
[M]+ 327.17529 162.8
[M]- 327.17639 162.8
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.