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 177.6
[M+Na]+ 354.08828 191.1
[M-H]- 330.09178 183.5
[M+NH4]+ 349.13288 191.9
[M+K]+ 370.06222 185.9
[M+H-H2O]+ 314.09632 170.0
[M+HCOO]- 376.09726 193.7
[M+CH3COO]- 390.11291 208.0
[M+Na-2H]- 352.07373 180.3
[M]+ 331.09851 186.5
[M]- 331.09961 186.5
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.