CID 509176

2-(5-amino-3-phenyl-1,2,4-thiadiazol-2-ium-2-yl)benzo[c]chromen-6-one

Structural Information

Molecular Formula
C21H14N3O2S
SMILES
C1=CC=C(C=C1)C2=[N+](SC(=N2)N)C3=CC4=C(C=C3)OC(=O)C5=CC=CC=C54
InChI
InChI=1S/C21H13N3O2S/c22-21-23-19(13-6-2-1-3-7-13)24(27-21)14-10-11-18-17(12-14)15-8-4-5-9-16(15)20(25)26-18/h1-12,22H/p+1
InChIKey
GVJHKCPOIOQESW-UHFFFAOYSA-O
Compound name
2-(5-amino-3-phenyl-1,2,4-thiadiazol-2-ium-2-yl)benzo[c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.08066 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08794 187.1
[M+Na]+ 395.06988 199.5
[M-H]- 371.07338 198.2
[M+NH4]+ 390.11448 198.9
[M+K]+ 411.04382 187.3
[M+H-H2O]+ 355.07792 180.4
[M+HCOO]- 417.07886 204.3
[M+CH3COO]- 431.09451 198.3
[M+Na-2H]- 393.05533 194.3
[M]+ 372.08011 190.7
[M]- 372.08121 190.7
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.