CID 16729552

Chembl396095

Structural Information

Molecular Formula

C₁₂H₁₄N₄S

SMILES

C=CCCSC1=NC=NC2=C1C=NN2CC=C

InChI

InChI=1S/C12H14N4S/c1-3-5-7-17-12-10-8-15-16(6-4-2)11(10)13-9-14-12/h3-4,8-9H,1-2,5-7H2

InChIKey

QYZHZPCRLRRRGU-UHFFFAOYSA-N

Compound name

4-but-3-enylsulfanyl-1-prop-2-enylpyrazolo[3,4-d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 246.09392 Da
Monoisotopic Mass: 2.4
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]+	247.10120	154.9
[M+Na]+	269.08314	166.9
[M-H]-	245.08664	154.9
[M+NH4]+	264.12774	171.2
[M+K]+	285.05708	160.9
[M+H-H2O]+	229.09118	146.9
[M+HCOO]-	291.09212	170.8
[M+CH3COO]-	305.10777	166.9
[M+Na-2H]-	267.06859	157.9
[M]+	246.09337	160.7
[M]-	246.09447	160.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.