CID 2783386

1-[2-fluoro-4-(methylsulfonyl)phenyl]-1,4-diazepane

Structural Information

Molecular Formula
C12H17FN2O2S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)N2CCCNCC2)F
InChI
InChI=1S/C12H17FN2O2S/c1-18(16,17)10-3-4-12(11(13)9-10)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKey
APBOURYCDZUNHD-UHFFFAOYSA-N
Compound name
1-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0995 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.10678 157.2
[M+Na]+ 295.08872 161.8
[M-H]- 271.09222 159.1
[M+NH4]+ 290.13332 169.3
[M+K]+ 311.06266 162.2
[M+H-H2O]+ 255.09676 148.6
[M+HCOO]- 317.09770 166.6
[M+CH3COO]- 331.11335 192.6
[M+Na-2H]- 293.07417 158.1
[M]+ 272.09895 150.2
[M]- 272.10005 150.2
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

No patent data available for this compound.