CID 2853581

300379-02-6

Structural Information

Molecular Formula
C22H25N3O3S
SMILES
CC1=C(C(=NN1C(=O)C23CC4CC(C2)CC(C4)C3)C)SC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H25N3O3S/c1-13-20(29-19-5-3-18(4-6-19)25(27)28)14(2)24(23-13)21(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17H,7-12H2,1-2H3
InChIKey
QSTKJWSPLJSATB-UHFFFAOYSA-N
Compound name
1-adamantyl-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.16165 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.168926 187.7
[M+Na]+ 434.150868 188.0
[M-H]- 410.154374 185.9
[M+NH4]+ 429.195473 203.4
[M+K]+ 450.124808 180.6
[M+H-H2O]+ 394.158910 183.4
[M+HCOO]- 456.159851 188.4
[M+CH3COO]- 470.175501 224.4
[M+Na-2H]- 432.136316 194.7
[M]+ 411.16110142 190.1
[M]- 411.16219858 190.1
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.