CID 55004349

1-[4-(2-amino-4-fluorophenyl)-1,4-diazepan-1-yl]ethan-1-one

Structural Information

Molecular Formula
C13H18FN3O
SMILES
CC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)F)N
InChI
InChI=1S/C13H18FN3O/c1-10(18)16-5-2-6-17(8-7-16)13-4-3-11(14)9-12(13)15/h3-4,9H,2,5-8,15H2,1H3
InChIKey
LDDJAMLPWPLWDV-UHFFFAOYSA-N
Compound name
1-[4-(2-amino-4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

251.14339 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15067 153.9
[M+Na]+ 274.13261 158.6
[M-H]- 250.13611 157.0
[M+NH4]+ 269.17721 167.0
[M+K]+ 290.10655 160.1
[M+H-H2O]+ 234.14065 144.2
[M+HCOO]- 296.14159 170.1
[M+CH3COO]- 310.15724 198.0
[M+Na-2H]- 272.11806 155.1
[M]+ 251.14284 145.2
[M]- 251.14394 145.2
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

patents stripe