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]+ 412.16893 187.7
[M+Na]+ 434.15087 188.0
[M-H]- 410.15437 185.9
[M+NH4]+ 429.19547 203.4
[M+K]+ 450.12481 180.6
[M+H-H2O]+ 394.15891 183.4
[M+HCOO]- 456.15985 188.4
[M+CH3COO]- 470.17550 224.4
[M+Na-2H]- 432.13632 194.7
[M]+ 411.16110 190.1
[M]- 411.16220 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.