CID 58505

Sematilide

Structural Information

Molecular Formula
C14H23N3O3S
SMILES
CCN(CC)CCNC(=O)C1=CC=C(C=C1)NS(=O)(=O)C
InChI
InChI=1S/C14H23N3O3S/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18)
InChIKey
KHYPYQZQJSBPIX-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)benzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

55
References

1053
Patents

313.14603 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.15331 172.6
[M+Na]+ 336.13525 176.6
[M-H]- 312.13875 176.8
[M+NH4]+ 331.17985 187.1
[M+K]+ 352.10919 174.3
[M+H-H2O]+ 296.14329 164.5
[M+HCOO]- 358.14423 191.9
[M+CH3COO]- 372.15988 213.9
[M+Na-2H]- 334.12070 174.9
[M]+ 313.14548 176.4
[M]- 313.14658 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe