CID 2884156

1093264-75-5

Structural Information

Molecular Formula
C23H24N4O5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)N3C(=C(C(=N3)C)SC4=CC=CC=C4[N+](=O)[O-])C
InChI
InChI=1S/C23H24N4O5S2/c1-15-10-12-18(13-11-15)34(31,32)25-14-6-8-20(25)23(28)26-17(3)22(16(2)24-26)33-21-9-5-4-7-19(21)27(29)30/h4-5,7,9-13,20H,6,8,14H2,1-3H3
InChIKey
KLSCXWKVASFPCE-UHFFFAOYSA-N
Compound name
[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1188 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.12608 218.7
[M+Na]+ 523.10802 224.5
[M-H]- 499.11152 228.7
[M+NH4]+ 518.15262 224.8
[M+K]+ 539.08196 214.4
[M+H-H2O]+ 483.11606 215.1
[M+HCOO]- 545.11700 227.0
[M+CH3COO]- 559.13265 229.2
[M+Na-2H]- 521.09347 216.5
[M]+ 500.11825 219.9
[M]- 500.11935 219.9
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.