CID 3451121

3,3'-dibutyloxacarbocyanine iodide

Structural Information

Molecular Formula
C25H29N2O2
SMILES
CCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCC
InChI
InChI=1S/C25H29N2O2/c1-3-5-18-26-20-12-7-9-14-22(20)28-24(26)16-11-17-25-27(19-6-4-2)21-13-8-10-15-23(21)29-25/h7-17H,3-6,18-19H2,1-2H3/q+1
InChIKey
OIIRIZWBBZRUCL-UHFFFAOYSA-N
Compound name
3-butyl-2-[3-(3-butyl-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

8
Patents

389.2229 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.23018 203.5
[M+Na]+ 412.21212 211.7
[M-H]- 388.21562 210.6
[M+NH4]+ 407.25672 215.2
[M+K]+ 428.18606 200.6
[M+H-H2O]+ 372.22016 197.2
[M+HCOO]- 434.22110 220.7
[M+CH3COO]- 448.23675 214.8
[M+Na-2H]- 410.19757 205.5
[M]+ 389.22235 208.8
[M]- 389.22345 208.8
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