CID 15951941

Dcccyb

Structural Information

Molecular Formula
C22H29Cl2NO3S
SMILES
C1CC1CC2(CCC(CC2)S(=O)(=O)CC3CC3)CNC(=O)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C22H29Cl2NO3S/c23-17-5-6-19(20(24)11-17)21(26)25-14-22(12-15-1-2-15)9-7-18(8-10-22)29(27,28)13-16-3-4-16/h5-6,11,15-16,18H,1-4,7-10,12-14H2,(H,25,26)
InChIKey
PSIMLOLEQCVVJV-UHFFFAOYSA-N
Compound name
2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

457.1245 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.13178 185.0
[M+Na]+ 480.11372 188.0
[M-H]- 456.11722 193.7
[M+NH4]+ 475.15832 186.5
[M+K]+ 496.08766 184.8
[M+H-H2O]+ 440.12176 180.7
[M+HCOO]- 502.12270 187.8
[M+CH3COO]- 516.13835 232.1
[M+Na-2H]- 478.09917 183.4
[M]+ 457.12395 190.7
[M]- 457.12505 190.7
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