CID 4384

N-(3-chloro-1-isopropylacetonyl)-p-toluenesulfonamide

Structural Information

Molecular Formula
C13H18ClNO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(C(C)C)C(=O)CCl
InChI
InChI=1S/C13H18ClNO3S/c1-9(2)13(12(16)8-14)15-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,13,15H,8H2,1-3H3
InChIKey
NCKHHRVMFVHPET-UHFFFAOYSA-N
Compound name
N-(1-chloro-4-methyl-2-oxopentan-3-yl)-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

303.06958 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.07686 165.0
[M+Na]+ 326.05880 171.4
[M-H]- 302.06230 168.7
[M+NH4]+ 321.10340 180.9
[M+K]+ 342.03274 167.3
[M+H-H2O]+ 286.06684 159.8
[M+HCOO]- 348.06778 176.0
[M+CH3COO]- 362.08343 203.3
[M+Na-2H]- 324.04425 165.1
[M]+ 303.06903 170.0
[M]- 303.07013 170.0
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