CID 5746532

Brn 4568745

Structural Information

Molecular Formula
C13H9ClN4O4S
SMILES
C1C(=NC2=C(S1)C=C(C=C2)Cl)NNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C13H9ClN4O4S/c14-7-1-2-8-10(5-7)23-6-11(15-8)16-17-13(19)9-3-4-12(22-9)18(20)21/h1-5H,6H2,(H,15,16)(H,17,19)
InChIKey
BGTGHBVMCOFDCK-UHFFFAOYSA-N
Compound name
N'-(7-chloro-2H-1,4-benzothiazin-3-yl)-5-nitrofuran-2-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0033 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.01058 172.8
[M+Na]+ 374.99252 179.1
[M-H]- 350.99602 179.9
[M+NH4]+ 370.03712 185.4
[M+K]+ 390.96646 171.3
[M+H-H2O]+ 335.00056 170.4
[M+HCOO]- 397.00150 187.2
[M+CH3COO]- 411.01715 203.9
[M+Na-2H]- 372.97797 179.1
[M]+ 352.00275 174.4
[M]- 352.00385 174.4
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.