CID 5324098

130874-32-7

Structural Information

Molecular Formula
C11H11BrN2O2S
SMILES
CC1=C(C(=NN1S(=O)(=O)C2=CC=CC=C2)C)Br
InChI
InChI=1S/C11H11BrN2O2S/c1-8-11(12)9(2)14(13-8)17(15,16)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKey
ZIUFRYBNFVJNFI-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-4-bromo-3,5-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

313.97247 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.97975 152.6
[M+Na]+ 336.96169 167.8
[M-H]- 312.96519 161.0
[M+NH4]+ 332.00629 171.7
[M+K]+ 352.93563 155.7
[M+H-H2O]+ 296.96973 152.8
[M+HCOO]- 358.97067 168.7
[M+CH3COO]- 372.98632 197.7
[M+Na-2H]- 334.94714 157.2
[M]+ 313.97192 175.5
[M]- 313.97302 175.5
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