CID 22281

Benzyl(4-(bis(p-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)methylammonium chloride

Structural Information

Molecular Formula
C31H34N3
SMILES
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)CC4=CC=CC=C4
InChI
InChI=1S/C31H34N3/c1-32(2)28-17-11-25(12-18-28)31(26-13-19-29(20-14-26)33(3)4)27-15-21-30(22-16-27)34(5)23-24-9-7-6-8-10-24/h6-22H,23H2,1-5H3/q+1
InChIKey
IHBHTPQPEYZOJB-UHFFFAOYSA-N
Compound name
[4-[[4-[benzyl(methyl)amino]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2080
Patents

448.27527 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.28255 219.8
[M+Na]+ 471.26449 220.5
[M-H]- 447.26799 234.4
[M+NH4]+ 466.30909 227.7
[M+K]+ 487.23843 210.1
[M+H-H2O]+ 431.27253 209.2
[M+HCOO]- 493.27347 242.1
[M+CH3COO]- 507.28912 243.4
[M+Na-2H]- 469.24994 220.1
[M]+ 448.27472 217.0
[M]- 448.27582 217.0
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.