CID 75115

2172-51-2

Structural Information

Molecular Formula
C21H14Cl3N
SMILES
C1=CC(=CC=C1C(CC#N)(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H14Cl3N/c22-18-7-1-15(2-8-18)21(13-14-25,16-3-9-19(23)10-4-16)17-5-11-20(24)12-6-17/h1-12H,13H2
InChIKey
SGXWKWVVMYKJNN-UHFFFAOYSA-N
Compound name
3,3,3-tris(4-chlorophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

385.0192 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.02648 195.3
[M+Na]+ 408.00842 207.7
[M-H]- 384.01192 200.8
[M+NH4]+ 403.05302 206.9
[M+K]+ 423.98236 195.7
[M+H-H2O]+ 368.01646 182.1
[M+HCOO]- 430.01740 199.7
[M+CH3COO]- 444.03305 203.2
[M+Na-2H]- 405.99387 196.6
[M]+ 385.01865 193.5
[M]- 385.01975 193.5
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

patents stripe