CID 3388700

71100-55-5

Structural Information

Molecular Formula
C12H13N3O4S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N2C=C(N=C2)[N+](=O)[O-])C
InChI
InChI=1S/C12H13N3O4S/c1-8-4-9(2)12(10(3)5-8)20(18,19)14-6-11(13-7-14)15(16)17/h4-7H,1-3H3
InChIKey
PAKWZTBBQYPFSX-UHFFFAOYSA-N
Compound name
4-nitro-1-(2,4,6-trimethylphenyl)sulfonylimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

295.06268 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.06996 164.1
[M+Na]+ 318.05190 173.8
[M-H]- 294.05540 170.0
[M+NH4]+ 313.09650 178.6
[M+K]+ 334.02584 166.0
[M+H-H2O]+ 278.05994 161.5
[M+HCOO]- 340.06088 182.3
[M+CH3COO]- 354.07653 193.6
[M+Na-2H]- 316.03735 168.4
[M]+ 295.06213 166.7
[M]- 295.06323 166.7
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

patents stripe