CID 16637165

1-(4-methoxybenzenesulfonyl)-1,4-diazepane hydrochloride

Structural Information

Molecular Formula
C12H18N2O3S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CCCNCC2
InChI
InChI=1S/C12H18N2O3S/c1-17-11-3-5-12(6-4-11)18(15,16)14-9-2-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
InChIKey
AVROALWVWITGTM-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)sulfonyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

270.10382 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11110 161.5
[M+Na]+ 293.09304 170.0
[M+NH4]+ 288.13764 167.2
[M+K]+ 309.06698 164.8
[M-H]- 269.09654 162.1
[M+Na-2H]- 291.07849 166.3
[M]+ 270.10327 163.1
[M]- 270.10437 163.1
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