CID 1177217

5313-02-0

Structural Information

Molecular Formula
C18H15N3O3S
SMILES
CC1=C(C(=NN1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])C)SC3=CC=CC=C3
InChI
InChI=1S/C18H15N3O3S/c1-12-17(25-16-6-4-3-5-7-16)13(2)20(19-12)18(22)14-8-10-15(11-9-14)21(23)24/h3-11H,1-2H3
InChIKey
HFAMDDKLOGATNW-UHFFFAOYSA-N
Compound name
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(4-nitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

353.0834 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09068 181.9
[M+Na]+ 376.07262 189.5
[M-H]- 352.07612 190.2
[M+NH4]+ 371.11722 193.4
[M+K]+ 392.04656 179.9
[M+H-H2O]+ 336.08066 177.1
[M+HCOO]- 398.08160 199.7
[M+CH3COO]- 412.09725 206.0
[M+Na-2H]- 374.05807 183.0
[M]+ 353.08285 183.3
[M]- 353.08395 183.3
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.