CID 2819906

175202-33-2

Structural Information

Molecular Formula
C12H15N3O2S
SMILES
CC1=NN(C2=NC=C(C(=C12)SC(C)C)C(=O)O)C
InChI
InChI=1S/C12H15N3O2S/c1-6(2)18-10-8(12(16)17)5-13-11-9(10)7(3)14-15(11)4/h5-6H,1-4H3,(H,16,17)
InChIKey
DILQJRLBSNTBOX-UHFFFAOYSA-N
Compound name
1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

265.0885 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09578 158.5
[M+Na]+ 288.07772 170.2
[M-H]- 264.08122 159.4
[M+NH4]+ 283.12232 174.9
[M+K]+ 304.05166 166.1
[M+H-H2O]+ 248.08576 152.2
[M+HCOO]- 310.08670 172.2
[M+CH3COO]- 324.10235 196.5
[M+Na-2H]- 286.06317 158.2
[M]+ 265.08795 165.2
[M]- 265.08905 165.2
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