CID 16227762

929975-54-2

Structural Information

Molecular Formula
C16H16N4O5S
SMILES
CC1=CC(=NC2=C1C=NN2C(C)C)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H16N4O5S/c1-10(2)19-16-14(9-17-19)11(3)7-15(18-16)25-26(23,24)13-6-4-5-12(8-13)20(21)22/h4-10H,1-3H3
InChIKey
KGTKNOZRQLBIPR-UHFFFAOYSA-N
Compound name
(4-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl) 3-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.08414 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.09142 184.3
[M+Na]+ 399.07336 193.3
[M-H]- 375.07686 189.8
[M+NH4]+ 394.11796 194.7
[M+K]+ 415.04730 185.2
[M+H-H2O]+ 359.08140 180.4
[M+HCOO]- 421.08234 200.1
[M+CH3COO]- 435.09799 208.7
[M+Na-2H]- 397.05881 190.5
[M]+ 376.08359 189.6
[M]- 376.08469 189.6
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.