CID 45105314

1,2,3,4-tetrahydro-1,1'-tricarbocyanine chloride

Structural Information

Molecular Formula
C25H27N2
SMILES
C1CC2=CC=CC=C2N(C1)C=C/C=C/C=C/C=[N+]3CCCC4=CC=CC=C43
InChI
InChI=1S/C25H27N2/c1(2-8-18-26-20-10-14-22-12-4-6-16-24(22)26)3-9-19-27-21-11-15-23-13-5-7-17-25(23)27/h1-9,12-13,16-19H,10-11,14-15,20-21H2/q+1
InChIKey
ZNUZCMHUQXFFED-UHFFFAOYSA-N
Compound name
1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.21744 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.22472 194.0
[M+Na]+ 378.20666 197.0
[M-H]- 354.21016 197.0
[M+NH4]+ 373.25126 204.7
[M+K]+ 394.18060 181.6
[M+H-H2O]+ 338.21470 184.6
[M+HCOO]- 400.21564 205.7
[M+CH3COO]- 414.23129 206.8
[M+Na-2H]- 376.19211 198.2
[M]+ 355.21689 185.4
[M]- 355.21799 185.4
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.