CID 44152137

Einecs 281-571-5

Structural Information

Molecular Formula
C31H30ClN2
SMILES
CC[N+]1(C=CC(=C(C2=CC=CC=C2Cl)C3=C(N(C4=CC=CC=C43)C)C5=CC=CC=C5)C=C1)CC
InChI
InChI=1S/C31H30ClN2/c1-4-34(5-2)21-19-23(20-22-34)29(25-15-9-11-17-27(25)32)30-26-16-10-12-18-28(26)33(3)31(30)24-13-7-6-8-14-24/h6-22H,4-5H2,1-3H3/q+1
InChIKey
HHTGYMRXERNYGJ-UHFFFAOYSA-N
Compound name
3-[(2-chlorophenyl)-(1,1-diethylpyridin-1-ium-4-ylidene)methyl]-1-methyl-2-phenylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.20975 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.21703 223.4
[M+Na]+ 488.19897 231.6
[M-H]- 464.20247 233.7
[M+NH4]+ 483.24357 233.6
[M+K]+ 504.17291 215.1
[M+H-H2O]+ 448.20701 212.7
[M+HCOO]- 510.20795 235.5
[M+CH3COO]- 524.22360 230.7
[M+Na-2H]- 486.18442 223.5
[M]+ 465.20920 224.4
[M]- 465.21030 224.4
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.