CID 10828985

Chembl485523

Structural Information

Molecular Formula
C15H11N3O3S
SMILES
CC1=CC2=C(C=C1)SN(C2=O)/N=C/C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C15H11N3O3S/c1-10-6-7-14-12(8-10)15(19)17(22-14)16-9-11-4-2-3-5-13(11)18(20)21/h2-9H,1H3/b16-9+
InChIKey
HGQHAOBRWILCLC-CXUHLZMHSA-N
Compound name
5-methyl-2-[(E)-(2-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.05212 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.05940 168.4
[M+Na]+ 336.04134 178.5
[M-H]- 312.04484 177.5
[M+NH4]+ 331.08594 184.8
[M+K]+ 352.01528 169.3
[M+H-H2O]+ 296.04938 164.8
[M+HCOO]- 358.05032 191.8
[M+CH3COO]- 372.06597 201.7
[M+Na-2H]- 334.02679 174.6
[M]+ 313.05157 172.3
[M]- 313.05267 172.3
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

No patent data available for this compound.