CID 701765

5-methoxy-3-methyl-4-[(4-nitrophenyl)sulfanyl]-1-phenyl-1h-pyrazole

Structural Information

Molecular Formula
C17H15N3O3S
SMILES
CC1=NN(C(=C1SC2=CC=C(C=C2)[N+](=O)[O-])OC)C3=CC=CC=C3
InChI
InChI=1S/C17H15N3O3S/c1-12-16(24-15-10-8-14(9-11-15)20(21)22)17(23-2)19(18-12)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKey
LLUJPKINUFWKIR-UHFFFAOYSA-N
Compound name
5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

341.0834 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09068 178.0
[M+Na]+ 364.07262 186.2
[M-H]- 340.07612 186.4
[M+NH4]+ 359.11722 190.2
[M+K]+ 380.04656 176.8
[M+H-H2O]+ 324.08066 173.1
[M+HCOO]- 386.08160 197.0
[M+CH3COO]- 400.09725 203.9
[M+Na-2H]- 362.05807 180.6
[M]+ 341.08285 180.5
[M]- 341.08395 180.5
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.