CID 1732657

(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3,5-dinitrophenyl)methanone

Structural Information

Molecular Formula
C18H14N4O5S
SMILES
CC1=C(C(=NN1C(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C)SC3=CC=CC=C3
InChI
InChI=1S/C18H14N4O5S/c1-11-17(28-16-6-4-3-5-7-16)12(2)20(19-11)18(23)13-8-14(21(24)25)10-15(9-13)22(26)27/h3-10H,1-2H3
InChIKey
PEYAPIDQUJSHHO-UHFFFAOYSA-N
Compound name
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3,5-dinitrophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.06848 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.075756 193.3
[M+Na]+ 421.057698 198.3
[M-H]- 397.061204 201.3
[M+NH4]+ 416.102303 201.2
[M+K]+ 437.031638 185.1
[M+H-H2O]+ 381.065740 192.1
[M+HCOO]- 443.066681 210.8
[M+CH3COO]- 457.082331 209.0
[M+Na-2H]- 419.043146 196.4
[M]+ 398.06793142 192.2
[M]- 398.06902858 192.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.