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]+ 250.064476 152.2
[M+Na]+ 272.046418 161.0
[M-H]- 248.049924 156.2
[M+NH4]+ 267.091023 168.0
[M+K]+ 288.020358 152.2
[M+H-H2O]+ 232.054460 149.4
[M+HCOO]- 294.055401 170.3
[M+CH3COO]- 308.071051 184.1
[M+Na-2H]- 270.031866 155.5
[M]+ 249.05665142 151.8
[M]- 249.05774858 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.