CID 17705

Pinacyanol iodide

Structural Information

Molecular Formula
C25H25N2
SMILES
CCN1C(=CC=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41
InChI
InChI=1S/C25H25N2/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2/h5-19H,3-4H2,1-2H3/q+1
InChIKey
HQCBCYUEDZNVBO-UHFFFAOYSA-N
Compound name
1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5799
References

4376
Patents

353.20178 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.20906 194.6
[M+Na]+ 376.19100 201.8
[M-H]- 352.19450 199.4
[M+NH4]+ 371.23560 206.3
[M+K]+ 392.16494 187.0
[M+H-H2O]+ 336.19904 185.5
[M+HCOO]- 398.19998 210.0
[M+CH3COO]- 412.21563 211.0
[M+Na-2H]- 374.17645 200.4
[M]+ 353.20123 192.6
[M]- 353.20233 192.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe