CID 867786

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
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

No patent data available for this compound.