CID 3086951

D792 amidosulfonate

Structural Information

Molecular Formula
C25H32Cl2N2O2
SMILES
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)Cl)Cl)(C#N)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C25H32Cl2N2O2/c1-18(2)25(17-28,20-8-10-23(30-4)24(16-20)31-5)12-6-13-29(3)14-11-19-7-9-21(26)22(27)15-19/h7-10,15-16,18H,6,11-14H2,1-5H3
InChIKey
DOPYFFDGRSRAEK-UHFFFAOYSA-N
Compound name
5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

462.18408 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.19136 213.6
[M+Na]+ 485.17330 222.1
[M-H]- 461.17680 218.9
[M+NH4]+ 480.21790 223.2
[M+K]+ 501.14724 214.8
[M+H-H2O]+ 445.18134 199.9
[M+HCOO]- 507.18228 221.7
[M+CH3COO]- 521.19793 246.9
[M+Na-2H]- 483.15875 210.9
[M]+ 462.18353 217.7
[M]- 462.18463 217.7
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

patents stripe