CID 16227763

929975-55-3

Structural Information

Molecular Formula
C16H17N3O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=NC3=C(C(=C2)C)C(=NN3C)C
InChI
InChI=1S/C16H17N3O3S/c1-10-5-7-13(8-6-10)23(20,21)22-14-9-11(2)15-12(3)18-19(4)16(15)17-14/h5-9H,1-4H3
InChIKey
MYXZTRSNEKWPPA-UHFFFAOYSA-N
Compound name
(1,3,4-trimethylpyrazolo[3,4-b]pyridin-6-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.09906 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10634 177.5
[M+Na]+ 354.08828 192.8
[M+NH4]+ 349.13288 184.1
[M+K]+ 370.06222 186.3
[M-H]- 330.09178 179.5
[M+Na-2H]- 352.07373 184.0
[M]+ 331.09851 180.8
[M]- 331.09961 180.8
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

No patent data available for this compound.