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

17
Patents

392.16895 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.17623 171.9
[M+Na]+ 415.15817 185.0
[M-H]- 391.16167 181.7
[M+NH4]+ 410.20277 176.9
[M+K]+ 431.13211 184.7
[M+H-H2O]+ 375.16621 160.2
[M+HCOO]- 437.16715 179.6
[M+CH3COO]- 451.18280 226.7
[M+Na-2H]- 413.14362 174.5
[M]+ 392.16840 183.8
[M]- 392.16950 183.8
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