CID 2735007

3,3'-diethyloxatricarbocyanine iodide

Structural Information

Molecular Formula
C25H25N2O2
SMILES
CCN1C2=CC=CC=C2OC1=CC=CC=CC=CC3=[N+](C4=CC=CC=C4O3)CC
InChI
InChI=1S/C25H25N2O2/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25/h5-19H,3-4H2,1-2H3/q+1
InChIKey
YFMAIXBXQGUOBW-UHFFFAOYSA-N
Compound name
3-ethyl-2-[7-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

84
Patents

385.1916 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.19888 202.3
[M+Na]+ 408.18082 211.3
[M-H]- 384.18432 209.6
[M+NH4]+ 403.22542 214.2
[M+K]+ 424.15476 199.0
[M+H-H2O]+ 368.18886 196.3
[M+HCOO]- 430.18980 220.0
[M+CH3COO]- 444.20545 212.0
[M+Na-2H]- 406.16627 204.3
[M]+ 385.19105 206.1
[M]- 385.19215 206.1
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