CID 9567690

Bdbm5113

Structural Information

Molecular Formula
C13H13N3O5S2
SMILES
CC1=C(S/C(=N\S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])/N1C)C(=O)C
InChI
InChI=1S/C13H13N3O5S2/c1-8-12(9(2)17)22-13(15(8)3)14-23(20,21)11-6-4-5-10(7-11)16(18)19/h4-7H,1-3H3/b14-13-
InChIKey
ZVTXDIONNNQVKP-YPKPFQOOSA-N
Compound name
(NZ)-N-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.02966 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.03694 178.3
[M+Na]+ 378.01888 186.2
[M-H]- 354.02238 185.7
[M+NH4]+ 373.06348 191.5
[M+K]+ 393.99282 177.3
[M+H-H2O]+ 338.02692 175.3
[M+HCOO]- 400.02786 193.3
[M+CH3COO]- 414.04351 206.0
[M+Na-2H]- 376.00433 181.2
[M]+ 355.02911 181.2
[M]- 355.03021 181.2
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.