CID 9567688

Bdbm5111

Structural Information

Molecular Formula
C13H15N3O4S2
SMILES
CCC1=C(N(/C(=N/S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])/S1)C)C
InChI
InChI=1S/C13H15N3O4S2/c1-4-12-9(2)15(3)13(21-12)14-22(19,20)11-7-5-6-10(8-11)16(17)18/h5-8H,4H2,1-3H3/b14-13-
InChIKey
ZBJKALKLXJZRRE-YPKPFQOOSA-N
Compound name
(NZ)-N-(5-ethyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

341.05038 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05766 176.0
[M+Na]+ 364.03960 184.5
[M-H]- 340.04310 183.4
[M+NH4]+ 359.08420 190.2
[M+K]+ 380.01354 175.1
[M+H-H2O]+ 324.04764 172.9
[M+HCOO]- 386.04858 191.7
[M+CH3COO]- 400.06423 204.1
[M+Na-2H]- 362.02505 179.2
[M]+ 341.04983 178.9
[M]- 341.05093 178.9
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.