CID 155632010

2-(1-(cyclopropylsulfonyl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazol-1-yl)azetidin-3-yl)acetonitrile

Structural Information

Molecular Formula
C17H25BN4O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3(CN(C3)S(=O)(=O)C4CC4)CC#N
InChI
InChI=1S/C17H25BN4O4S/c1-15(2)16(3,4)26-18(25-15)13-9-20-22(10-13)17(7-8-19)11-21(12-17)27(23,24)14-5-6-14/h9-10,14H,5-7,11-12H2,1-4H3
InChIKey
DJNOEFHHMHTLJT-UHFFFAOYSA-N
Compound name
2-[1-cyclopropylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

392.16895 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.17623 176.2
[M+Na]+ 415.15817 182.8
[M+NH4]+ 410.20277 179.1
[M+K]+ 431.13211 177.0
[M-H]- 391.16167 176.9
[M+Na-2H]- 413.14362 181.0
[M]+ 392.16840 177.4
[M]- 392.16950 177.4
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