CID 133476

73438-62-7

Structural Information

Molecular Formula
C22H28N4O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=C(C=C2)C(=N)N)C(=O)N3CCCCC3
InChI
InChI=1S/C22H28N4O3S/c1-16-5-11-19(12-6-16)30(28,29)25-20(22(27)26-13-3-2-4-14-26)15-17-7-9-18(10-8-17)21(23)24/h5-12,20,25H,2-4,13-15H2,1H3,(H3,23,24)
InChIKey
PMAVBGMUJOOBHN-UHFFFAOYSA-N
Compound name
4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

428.1882 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19548 198.8
[M+Na]+ 451.17742 199.4
[M-H]- 427.18092 204.7
[M+NH4]+ 446.22202 205.1
[M+K]+ 467.15136 194.3
[M+H-H2O]+ 411.18546 188.9
[M+HCOO]- 473.18640 210.2
[M+CH3COO]- 487.20205 232.1
[M+Na-2H]- 449.16287 198.3
[M]+ 428.18765 193.4
[M]- 428.18875 193.4
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