CID 92849

3,3'-diethyloxacarbocyanine iodide

Structural Information

Molecular Formula
C21H21N2O2
SMILES
CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC
InChI
InChI=1S/C21H21N2O2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
InChIKey
VZUFSMBGWBLOCB-UHFFFAOYSA-N
Compound name
3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

539
Patents

333.1603 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16758 184.3
[M+Na]+ 356.14952 194.5
[M-H]- 332.15302 192.3
[M+NH4]+ 351.19412 198.5
[M+K]+ 372.12346 184.3
[M+H-H2O]+ 316.15756 179.0
[M+HCOO]- 378.15850 203.1
[M+CH3COO]- 392.17415 203.1
[M+Na-2H]- 354.13497 188.6
[M]+ 333.15975 188.5
[M]- 333.16085 188.5
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