CID 364767

Nsc631526

Structural Information

Molecular Formula
C17H9N3O4S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=N3)NC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H9N3O4S/c21-14-11-3-1-2-4-12(11)15(22)16-13(14)19-17(25-16)18-9-5-7-10(8-6-9)20(23)24/h1-8H,(H,18,19)
InChIKey
RBLIDVKXHWJBGL-UHFFFAOYSA-N
Compound name
2-(4-nitroanilino)benzo[f][1,3]benzothiazole-4,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.03137 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03865 174.4
[M+Na]+ 374.02059 182.5
[M-H]- 350.02409 182.2
[M+NH4]+ 369.06519 188.8
[M+K]+ 389.99453 172.8
[M+H-H2O]+ 334.02863 171.0
[M+HCOO]- 396.02957 192.7
[M+CH3COO]- 410.04522 207.7
[M+Na-2H]- 372.00604 180.9
[M]+ 351.03082 175.2
[M]- 351.03192 175.2
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.