CID 139597340

780757-44-0

Structural Information

Molecular Formula
C17H14Cl2N2O
SMILES
CC1=CC(=C(C=C1)C(=O)C)NC(C#N)C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C17H14Cl2N2O/c1-10-6-7-12(11(2)22)15(8-10)21-16(9-20)17-13(18)4-3-5-14(17)19/h3-8,16,21H,1-2H3
InChIKey
UOSSQMYSEABENJ-UHFFFAOYSA-N
Compound name
2-(2-acetyl-5-methylanilino)-2-(2,6-dichlorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.0483 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.05558 178.9
[M+Na]+ 355.03752 190.4
[M-H]- 331.04102 184.0
[M+NH4]+ 350.08212 192.6
[M+K]+ 371.01146 182.1
[M+H-H2O]+ 315.04556 166.9
[M+HCOO]- 377.04650 189.5
[M+CH3COO]- 391.06215 221.4
[M+Na-2H]- 353.02297 178.7
[M]+ 332.04775 177.5
[M]- 332.04885 177.5
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

No patent data available for this compound.