CID 979812

4-[(4-bromophenyl)thio]-1-(2-furoyl)-3,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C16H13BrN2O2S
SMILES
CC1=C(C(=NN1C(=O)C2=CC=CO2)C)SC3=CC=C(C=C3)Br
InChI
InChI=1S/C16H13BrN2O2S/c1-10-15(22-13-7-5-12(17)6-8-13)11(2)19(18-10)16(20)14-4-3-9-21-14/h3-9H,1-2H3
InChIKey
ZSUAQTOTZXJAEM-UHFFFAOYSA-N
Compound name
[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

375.9881 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.99538 171.8
[M+Na]+ 398.97732 187.4
[M-H]- 374.98082 184.6
[M+NH4]+ 394.02192 189.2
[M+K]+ 414.95126 176.5
[M+H-H2O]+ 358.98536 172.1
[M+HCOO]- 420.98630 189.7
[M+CH3COO]- 435.00195 187.2
[M+Na-2H]- 396.96277 172.4
[M]+ 375.98755 197.7
[M]- 375.98865 197.7
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.