CID 9968355

Schembl5642859

Structural Information

Molecular Formula
C21H25N3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=NN2C(C)C)C)CC3=CC=CC=N3)C
InChI
InChI=1S/C21H25N3S/c1-14(2)24-21(25-19-11-15(3)10-16(4)12-19)20(17(5)23-24)13-18-8-6-7-9-22-18/h6-12,14H,13H2,1-5H3
InChIKey
BXPONJWMNKTFSB-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

351.1769 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.18418 185.6
[M+Na]+ 374.16612 195.5
[M-H]- 350.16962 192.5
[M+NH4]+ 369.21072 197.9
[M+K]+ 390.14006 188.6
[M+H-H2O]+ 334.17416 176.1
[M+HCOO]- 396.17510 200.0
[M+CH3COO]- 410.19075 196.1
[M+Na-2H]- 372.15157 182.0
[M]+ 351.17635 190.6
[M]- 351.17745 190.6
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

patents stripe