CID 509177

3-(5-amino-3-phenyl-1,2,4-thiadiazol-2-ium-2-yl)fluoren-9-one

Structural Information

Molecular Formula
C21H14N3OS
SMILES
C1=CC=C(C=C1)C2=[N+](SC(=N2)N)C3=CC4=C(C=C3)C(=O)C5=CC=CC=C54
InChI
InChI=1S/C21H13N3OS/c22-21-23-20(13-6-2-1-3-7-13)24(26-21)14-10-11-17-18(12-14)15-8-4-5-9-16(15)19(17)25/h1-12,22H/p+1
InChIKey
DAMGMHPGMCOCQV-UHFFFAOYSA-O
Compound name
3-(5-amino-3-phenyl-1,2,4-thiadiazol-2-ium-2-yl)fluoren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.08575 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09303 184.4
[M+Na]+ 379.07497 195.9
[M-H]- 355.07847 195.1
[M+NH4]+ 374.11957 200.2
[M+K]+ 395.04891 182.9
[M+H-H2O]+ 339.08301 179.1
[M+HCOO]- 401.08395 202.1
[M+CH3COO]- 415.09960 195.8
[M+Na-2H]- 377.06042 187.4
[M]+ 356.08520 186.2
[M]- 356.08630 186.2
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.