CID 155632010

2768661-63-6

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]+ 393.176226 171.9
[M+Na]+ 415.158168 185.0
[M-H]- 391.161674 181.7
[M+NH4]+ 410.202773 176.9
[M+K]+ 431.132108 184.7
[M+H-H2O]+ 375.166210 160.2
[M+HCOO]- 437.167151 179.6
[M+CH3COO]- 451.182801 226.7
[M+Na-2H]- 413.143616 174.5
[M]+ 392.16840142 183.8
[M]- 392.16949858 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