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]+ 259.091106 153.3
[M+Na]+ 281.073048 157.6
[M-H]- 257.076554 155.0
[M+NH4]+ 276.117653 165.7
[M+K]+ 297.046988 158.1
[M+H-H2O]+ 241.081090 144.6
[M+HCOO]- 303.082031 163.0
[M+CH3COO]- 317.097681 188.7
[M+Na-2H]- 279.058496 155.3
[M]+ 258.08328142 145.6
[M]- 258.08437858 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.