CID 135483923

Nsc621494

Structural Information

Molecular Formula
C15H10N4O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=[N+](C4=CC=CC=C4[N+](=C3N)[O-])[O-]
InChI
InChI=1S/C15H10N4O2S/c16-14-13(15-17-9-5-1-4-8-12(9)22-15)18(20)10-6-2-3-7-11(10)19(14)21/h1-8H,16H2
InChIKey
RZZQVVAFYJWGAT-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-1,4-dioxidoquinoxaline-1,4-diium-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

310.05246 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05974 166.7
[M+Na]+ 333.04168 176.5
[M-H]- 309.04518 170.1
[M+NH4]+ 328.08628 178.8
[M+K]+ 349.01562 160.1
[M+H-H2O]+ 293.04972 167.1
[M+HCOO]- 355.05066 181.5
[M+CH3COO]- 369.06631 188.3
[M+Na-2H]- 331.02713 175.7
[M]+ 310.05191 163.7
[M]- 310.05301 163.7
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

patents stripe