CID 11527333

Diclocymet

Structural Information

Molecular Formula
C15H18Cl2N2O
SMILES
C[C@H](C1=C(C=C(C=C1)Cl)Cl)NC(=O)C(C#N)C(C)(C)C
InChI
InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12?/m1/s1
InChIKey
YEJGPFZQLRMXOI-PKEIRNPWSA-N
Compound name
2-cyano-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13018
Patents

312.07962 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08690 175.6
[M+Na]+ 335.06884 184.9
[M-H]- 311.07234 178.4
[M+NH4]+ 330.11344 190.2
[M+K]+ 351.04278 179.1
[M+H-H2O]+ 295.07688 165.1
[M+HCOO]- 357.07782 183.5
[M+CH3COO]- 371.09347 217.8
[M+Na-2H]- 333.05429 175.0
[M]+ 312.07907 173.8
[M]- 312.08017 173.8
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