CID 16662425

Pf-02413873

Structural Information

Molecular Formula
C18H21N3O3S
SMILES
CC1=CC(=CC(=C1C#N)C)OC2=C(N(N=C2C3CC3)CS(=O)(=O)C)C
InChI
InChI=1S/C18H21N3O3S/c1-11-7-15(8-12(2)16(11)9-19)24-18-13(3)21(10-25(4,22)23)20-17(18)14-5-6-14/h7-8,14H,5-6,10H2,1-4H3
InChIKey
QSFGZNVRVZHUGV-UHFFFAOYSA-N
Compound name
4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

37
Patents

359.13037 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.13765 180.1
[M+Na]+ 382.11959 193.1
[M+NH4]+ 377.16419 183.6
[M+K]+ 398.09353 185.8
[M-H]- 358.12309 181.6
[M+Na-2H]- 380.10504 185.0
[M]+ 359.12982 183.0
[M]- 359.13092 183.0
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

patents stripe