CID 9567696

Bdbm5120

Structural Information

Molecular Formula
C13H13N3O4S2
SMILES
CC1=C(S/C(=N\S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])/N1C)C=C
InChI
InChI=1S/C13H13N3O4S2/c1-4-12-9(2)15(3)13(21-12)14-22(19,20)11-7-5-6-10(8-11)16(17)18/h4-8H,1H2,2-3H3/b14-13-
InChIKey
ZGTZLVWABOYVHG-YPKPFQOOSA-N
Compound name
(NZ)-N-(5-ethenyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

339.03476 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.04204 175.8
[M+Na]+ 362.02398 184.6
[M-H]- 338.02748 183.3
[M+NH4]+ 357.06858 190.0
[M+K]+ 377.99792 174.6
[M+H-H2O]+ 322.03202 172.8
[M+HCOO]- 384.03296 191.7
[M+CH3COO]- 398.04861 203.2
[M+Na-2H]- 360.00943 178.9
[M]+ 339.03421 178.0
[M]- 339.03531 178.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.