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: 20
Patents: 265.0885 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.095776	158.5
[M+Na]+	288.077718	170.2
[M-H]-	264.081224	159.4
[M+NH4]+	283.122323	174.9
[M+K]+	304.051658	166.1
[M+H-H2O]+	248.085760	152.2
[M+HCOO]-	310.086701	172.2
[M+CH3COO]-	324.102351	196.5
[M+Na-2H]-	286.063166	158.2
[M]+	265.08795142	165.2
[M]-	265.08904858	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe