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[5,4-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]+ 332.106336 177.6
[M+Na]+ 354.088278 191.1
[M-H]- 330.091784 183.5
[M+NH4]+ 349.132883 191.9
[M+K]+ 370.062218 185.9
[M+H-H2O]+ 314.096320 170.0
[M+HCOO]- 376.097261 193.7
[M+CH3COO]- 390.112911 208.0
[M+Na-2H]- 352.073726 180.3
[M]+ 331.09851142 186.5
[M]- 331.09960858 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.