CID 16525

Pyronin b(1+)

Structural Information

Molecular Formula
C21H27N2O
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C3C=CC(=[N+](CC)CC)C=C3O2
InChI
InChI=1S/C21H27N2O/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18/h9-15H,5-8H2,1-4H3/q+1
InChIKey
BIOUTGSRJYRPFT-UHFFFAOYSA-N
Compound name
[6-(diethylamino)xanthen-3-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

27
References

2952
Patents

323.21234 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.219616 182.1
[M+Na]+ 346.201558 188.3
[M-H]- 322.205064 190.4
[M+NH4]+ 341.246163 197.7
[M+K]+ 362.175498 180.3
[M+H-H2O]+ 306.209600 175.7
[M+HCOO]- 368.210541 204.1
[M+CH3COO]- 382.226191 216.3
[M+Na-2H]- 344.187006 189.8
[M]+ 323.21179142 185.6
[M]- 323.21288858 185.6
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