CID 979308

3,5-dimethyl-4-(phenylsulfanyl)-1-(3,4,5-trimethoxybenzoyl)-1h-pyrazole

Structural Information

Molecular Formula
C21H22N2O4S
SMILES
CC1=C(C(=NN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C)SC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O4S/c1-13-20(28-16-9-7-6-8-10-16)14(2)23(22-13)21(24)15-11-17(25-3)19(27-5)18(12-15)26-4/h6-12H,1-5H3
InChIKey
CQEQIRQYAGEPQK-UHFFFAOYSA-N
Compound name
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13004 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13732 194.6
[M+Na]+ 421.11926 204.5
[M-H]- 397.12276 203.3
[M+NH4]+ 416.16386 206.0
[M+K]+ 437.09320 200.0
[M+H-H2O]+ 381.12730 185.5
[M+HCOO]- 443.12824 211.2
[M+CH3COO]- 457.14389 222.1
[M+Na-2H]- 419.10471 191.1
[M]+ 398.12949 204.3
[M]- 398.13059 204.3
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.