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]+ 360.137646 185.9
[M+Na]+ 382.119588 203.1
[M-H]- 358.123094 194.8
[M+NH4]+ 377.164193 195.2
[M+K]+ 398.093528 194.1
[M+H-H2O]+ 342.127630 174.6
[M+HCOO]- 404.128571 200.1
[M+CH3COO]- 418.144221 224.7
[M+Na-2H]- 380.105036 185.0
[M]+ 359.12982142 191.1
[M]- 359.13091858 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

literature stripe

Patent stripe

patents stripe