CID 4180890

3,3'-dipropyloxacarbocyanine iodide

Structural Information

Molecular Formula
C23H25N2O2
SMILES
CCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCC
InChI
InChI=1S/C23H25N2O2/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23/h5-15H,3-4,16-17H2,1-2H3/q+1
InChIKey
AGJWFHMOYHGJAU-UHFFFAOYSA-N
Compound name
3-propyl-2-[3-(3-propyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

361.1916 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.19888 193.9
[M+Na]+ 384.18082 203.1
[M-H]- 360.18432 201.5
[M+NH4]+ 379.22542 206.9
[M+K]+ 400.15476 192.5
[M+H-H2O]+ 344.18886 188.1
[M+HCOO]- 406.18980 212.0
[M+CH3COO]- 420.20545 209.0
[M+Na-2H]- 382.16627 197.1
[M]+ 361.19105 198.7
[M]- 361.19215 198.7
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