CID 110536

68555-40-8

Structural Information

Molecular Formula
C25H29N2O2Se2
SMILES
CCC(=CC1=[N+](C2=C([Se]1)C=CC(=C2)OC)CC)C=C3N(C4=C([Se]3)C=CC(=C4)OC)CC
InChI
InChI=1S/C25H29N2O2Se2/c1-6-17(13-24-26(7-2)20-15-18(28-4)9-11-22(20)30-24)14-25-27(8-3)21-16-19(29-5)10-12-23(21)31-25/h9-16H,6-8H2,1-5H3/q+1
InChIKey
GCYALWLPLYOTCQ-UHFFFAOYSA-N
Compound name
3-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-1,3-benzoselenazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.05597 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.06325 236.0
[M+Na]+ 572.04519 243.0
[M-H]- 548.04869 241.4
[M+NH4]+ 567.08979 248.1
[M+K]+ 588.01913 229.6
[M+H-H2O]+ 532.05323 228.1
[M+HCOO]- 594.05417 251.9
[M+CH3COO]- 608.06982 227.6
[M+Na-2H]- 570.03064 231.5
[M]+ 549.05542 240.7
[M]- 549.05652 240.7
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

No patent data available for this compound.