CID 701765

245725-82-0

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]+ 342.090676 178.0
[M+Na]+ 364.072618 186.2
[M-H]- 340.076124 186.4
[M+NH4]+ 359.117223 190.2
[M+K]+ 380.046558 176.8
[M+H-H2O]+ 324.080660 173.1
[M+HCOO]- 386.081601 197.0
[M+CH3COO]- 400.097251 203.9
[M+Na-2H]- 362.058066 180.6
[M]+ 341.08285142 180.5
[M]- 341.08394858 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.