CID 135417414

P-chlorobenzenesulfonylamino-2 methyl-5 propadienyl-1 imidazole [french]

Structural Information

Molecular Formula
C13H13ClN3O2S
SMILES
CC\1=CNC(=NS(=O)(=O)C2=CC=C(C=C2)Cl)/[N+]1=C/C=C
InChI
InChI=1S/C13H13ClN3O2S/c1-3-8-17-10(2)9-15-13(17)16-20(18,19)12-6-4-11(14)5-7-12/h3-9H,1H2,2H3,(H,15,16)/q+1/b17-8+
InChIKey
BKOQTDVWTJCSQL-CAOOACKPSA-N
Compound name
4-chloro-N-[(3E)-4-methyl-3-prop-2-enylidene-1H-imidazol-3-ium-2-ylidene]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0417 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04898 170.1
[M+Na]+ 333.03092 180.1
[M-H]- 309.03442 175.2
[M+NH4]+ 328.07552 185.0
[M+K]+ 349.00486 167.3
[M+H-H2O]+ 293.03896 166.0
[M+HCOO]- 355.03990 182.2
[M+CH3COO]- 369.05555 191.9
[M+Na-2H]- 331.01637 173.4
[M]+ 310.04115 170.7
[M]- 310.04225 170.7
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.