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

34
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 185.9
[M+Na]+ 382.11959 203.1
[M-H]- 358.12309 194.8
[M+NH4]+ 377.16419 195.2
[M+K]+ 398.09353 194.1
[M+H-H2O]+ 342.12763 174.6
[M+HCOO]- 404.12857 200.1
[M+CH3COO]- 418.14422 224.7
[M+Na-2H]- 380.10504 185.0
[M]+ 359.12982 191.1
[M]- 359.13092 191.1
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.