CID 9567687

Bdbm5110

Structural Information

Molecular Formula
C12H13N3O4S2
SMILES
CC1=C(S/C(=N\S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])/N1C)C
InChI
InChI=1S/C12H13N3O4S2/c1-8-9(2)20-12(14(8)3)13-21(18,19)11-6-4-5-10(7-11)15(16)17/h4-7H,1-3H3/b13-12-
InChIKey
STPYCDICWGOWHP-SEYXRHQNSA-N
Compound name
(NZ)-3-nitro-N-(3,4,5-trimethyl-1,3-thiazol-2-ylidene)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.03476 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04204 171.6
[M+Na]+ 350.02398 180.6
[M-H]- 326.02748 179.2
[M+NH4]+ 345.06858 186.4
[M+K]+ 365.99792 171.3
[M+H-H2O]+ 310.03202 168.8
[M+HCOO]- 372.03296 187.6
[M+CH3COO]- 386.04861 201.2
[M+Na-2H]- 348.00943 175.2
[M]+ 327.03421 174.2
[M]- 327.03531 174.2
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.