CID 723032

3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1h-pyrazole

Structural Information

Molecular Formula
C11H11N3O2S
SMILES
CC1=C(C(=NN1)C)SC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O2S/c1-7-11(8(2)13-12-7)17-10-5-3-9(4-6-10)14(15)16/h3-6H,1-2H3,(H,12,13)
InChIKey
KLJQUYGMHVZGNP-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-(4-nitrophenyl)sulfanyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

4
Patents

249.0572 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06448 152.2
[M+Na]+ 272.04642 161.0
[M-H]- 248.04992 156.2
[M+NH4]+ 267.09102 168.0
[M+K]+ 288.02036 152.2
[M+H-H2O]+ 232.05446 149.4
[M+HCOO]- 294.05540 170.3
[M+CH3COO]- 308.07105 184.1
[M+Na-2H]- 270.03187 155.5
[M]+ 249.05665 151.8
[M]- 249.05775 151.8
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

patents stripe