CID 3087379

2,6-bis(1,1-dimethylethyl)-4-(1-methyl-1h-pyrazolo(3,4-b)pyridin-3-yl)phenol

Structural Information

Molecular Formula
C21H27N3O
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=NN(C3=C2C=CC=N3)C
InChI
InChI=1S/C21H27N3O/c1-20(2,3)15-11-13(12-16(18(15)25)21(4,5)6)17-14-9-8-10-22-19(14)24(7)23-17/h8-12,25H,1-7H3
InChIKey
GRPIDIKDPXUHDH-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-(1-methylpyrazolo[3,4-b]pyridin-3-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

337.21542 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.22270 188.7
[M+Na]+ 360.20464 199.5
[M-H]- 336.20814 192.7
[M+NH4]+ 355.24924 201.8
[M+K]+ 376.17858 193.6
[M+H-H2O]+ 320.21268 180.6
[M+HCOO]- 382.21362 204.0
[M+CH3COO]- 396.22927 213.2
[M+Na-2H]- 358.19009 191.9
[M]+ 337.21487 193.0
[M]- 337.21597 193.0
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