CID 118998185

1434747-57-5

Structural Information

Molecular Formula
C21H22BN3O4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=N3)C#N)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C21H22BN3O4S/c1-14-6-8-16(9-7-14)30(26,27)25-13-18(17-10-15(11-23)12-24-19(17)25)22-28-20(2,3)21(4,5)29-22/h6-10,12-13H,1-5H3
InChIKey
YUFBAYPTNMUTFV-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

423.1424 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.14968 201.6
[M+Na]+ 446.13162 217.0
[M-H]- 422.13512 210.5
[M+NH4]+ 441.17622 214.6
[M+K]+ 462.10556 211.3
[M+H-H2O]+ 406.13966 188.8
[M+HCOO]- 468.14060 212.1
[M+CH3COO]- 482.15625 211.5
[M+Na-2H]- 444.11707 202.5
[M]+ 423.14185 205.1
[M]- 423.14295 205.1
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

patents stripe