CID 7131701

1-(4-fluorobenzenesulfonyl)-1,4-diazepane

Structural Information

Molecular Formula
C11H15FN2O2S
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C11H15FN2O2S/c12-10-2-4-11(5-3-10)17(15,16)14-8-1-6-13-7-9-14/h2-5,13H,1,6-9H2
InChIKey
YRDIFWYHRMGHLI-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)sulfonyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.08383 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.09111 153.3
[M+Na]+ 281.07305 157.6
[M-H]- 257.07655 155.0
[M+NH4]+ 276.11765 165.7
[M+K]+ 297.04699 158.1
[M+H-H2O]+ 241.08109 144.6
[M+HCOO]- 303.08203 163.0
[M+CH3COO]- 317.09768 188.7
[M+Na-2H]- 279.05850 155.3
[M]+ 258.08328 145.6
[M]- 258.08438 145.6
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.