CID 43973

Brn 1393674

Structural Information

Molecular Formula
C17H25ClN2O2S
SMILES
CCN(CC)CCCC(C)NC1=C(S(=O)(=O)C2=CC=CC=C21)Cl
InChI
InChI=1S/C17H25ClN2O2S/c1-4-20(5-2)12-8-9-13(3)19-16-14-10-6-7-11-15(14)23(21,22)17(16)18/h6-7,10-11,13,19H,4-5,8-9,12H2,1-3H3
InChIKey
QCTDFTPVWGMFEM-UHFFFAOYSA-N
Compound name
4-N-(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)-1-N,1-N-diethylpentane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.13254 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13982 182.0
[M+Na]+ 379.12176 190.0
[M-H]- 355.12526 187.8
[M+NH4]+ 374.16636 201.7
[M+K]+ 395.09570 185.0
[M+H-H2O]+ 339.12980 177.0
[M+HCOO]- 401.13074 196.8
[M+CH3COO]- 415.14639 219.5
[M+Na-2H]- 377.10721 182.4
[M]+ 356.13199 190.8
[M]- 356.13309 190.8
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.