CID 227331

Nsc18877

Structural Information

Molecular Formula
C20H10N2O4S2
SMILES
C1=CC=C2C(=C1)C(=CS2)C(=O)C3=NO[N+](=C3C(=O)C4=CSC5=CC=CC=C54)[O-]
InChI
InChI=1S/C20H10N2O4S2/c23-19(13-9-27-15-7-3-1-5-11(13)15)17-18(22(25)26-21-17)20(24)14-10-28-16-8-4-2-6-12(14)16/h1-10H
InChIKey
VGVCAZDGILAXDP-UHFFFAOYSA-N
Compound name
[4-(1-benzothiophene-3-carbonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(1-benzothiophen-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

406.0082 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.01548 193.8
[M+Na]+ 428.99742 205.6
[M-H]- 405.00092 205.4
[M+NH4]+ 424.04202 207.9
[M+K]+ 444.97136 197.2
[M+H-H2O]+ 389.00546 194.2
[M+HCOO]- 451.00640 207.5
[M+CH3COO]- 465.02205 207.8
[M+Na-2H]- 426.98287 194.4
[M]+ 406.00765 200.6
[M]- 406.00875 200.6
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