CID 3019759

84196-19-0

Structural Information

Molecular Formula
C17H14Cl2N2O2
SMILES
CC(C)C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(C#N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H14Cl2N2O2/c1-10(2)13-7-14(16(19)8-17(13)21(22)23)15(9-20)11-3-5-12(18)6-4-11/h3-8,10,15H,1-2H3
InChIKey
PYFKNLQRSXRKNV-UHFFFAOYSA-N
Compound name
2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

348.04324 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.050516 185.8
[M+Na]+ 371.032458 195.6
[M-H]- 347.035964 190.1
[M+NH4]+ 366.077063 197.9
[M+K]+ 387.006398 184.5
[M+H-H2O]+ 331.040500 177.9
[M+HCOO]- 393.041441 195.7
[M+CH3COO]- 407.057091 217.1
[M+Na-2H]- 369.017906 185.4
[M]+ 348.04269142 183.1
[M]- 348.04378858 183.1
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