CID 3040949

Seleno-toluidine blue

Structural Information

Molecular Formula
C15H16N3Se
SMILES
CC1=CC2=C(C=C1N)[Se]C3=CC(=[N+](C)C)C=CC3=N2
InChI
InChI=1S/C15H15N3Se/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8,16H,1-3H3/p+1
InChIKey
MXAXNQSDRGFOHW-UHFFFAOYSA-O
Compound name
(7-amino-8-methylphenoselenazin-3-ylidene)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

318.05093 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05821 169.7
[M+Na]+ 341.04015 178.5
[M-H]- 317.04365 174.9
[M+NH4]+ 336.08475 187.0
[M+K]+ 357.01409 167.9
[M+H-H2O]+ 301.04819 163.6
[M+HCOO]- 363.04913 191.2
[M+CH3COO]- 377.06478 201.3
[M+Na-2H]- 339.02560 177.7
[M]+ 318.05038 168.4
[M]- 318.05148 168.4
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.