CID 1106169

394236-87-4

Structural Information

Molecular Formula
C17H14ClN3O4S2
SMILES
CC1=C(C(=NN1S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H14ClN3O4S2/c1-11-17(26-15-7-3-13(18)4-8-15)12(2)20(19-11)27(24,25)16-9-5-14(6-10-16)21(22)23/h3-10H,1-2H3
InChIKey
JFEIJZLPYJUPMQ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)sulfanyl-3,5-dimethyl-1-(4-nitrophenyl)sulfonylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.0114 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.01868 195.4
[M+Na]+ 446.00062 204.4
[M-H]- 422.00412 203.6
[M+NH4]+ 441.04522 205.3
[M+K]+ 461.97456 193.0
[M+H-H2O]+ 406.00866 192.3
[M+HCOO]- 468.00960 203.2
[M+CH3COO]- 482.02525 213.5
[M+Na-2H]- 443.98607 197.2
[M]+ 423.01085 199.7
[M]- 423.01195 199.7
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.