CID 3555076

485379-78-0

Structural Information

Molecular Formula
C17H11N5O4S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC(=O)N=NC3=C(NC4=C3C=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C17H11N5O4S2/c23-14(8-27-17-19-12-3-1-2-4-13(12)28-17)20-21-15-10-7-9(22(25)26)5-6-11(10)18-16(15)24/h1-7,18,24H,8H2
InChIKey
AJLPJIPVAIEWIX-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.02524 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.03252 183.6
[M+Na]+ 436.01446 195.5
[M+NH4]+ 431.05906 190.3
[M+K]+ 451.98840 192.0
[M-H]- 412.01796 188.4
[M+Na-2H]- 433.99991 189.8
[M]+ 413.02469 187.2
[M]- 413.02579 187.2
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.