CID 3006448

Chembl368561

Structural Information

Molecular Formula

C₁₅H₁₅N₅OS

SMILES

C1=CC=C(C=C1)COCN2C=C(C3=C(N=CN=C32)N)C(=S)N

InChI

InChI=1S/C15H15N5OS/c16-13-12-11(14(17)22)6-20(15(12)19-8-18-13)9-21-7-10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H2,17,22)(H2,16,18,19)

InChIKey

PPDSFPZJNMEOPJ-UHFFFAOYSA-N

Compound name

4-amino-7-(phenylmethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 313.09973 Da
Monoisotopic Mass: 1.1
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]+	314.10701	169.4
[M+Na]+	336.08895	179.5
[M-H]-	312.09245	173.3
[M+NH4]+	331.13355	182.6
[M+K]+	352.06289	172.9
[M+H-H2O]+	296.09699	160.7
[M+HCOO]-	358.09793	186.8
[M+CH3COO]-	372.11358	180.2
[M+Na-2H]-	334.07440	172.0
[M]+	313.09918	171.9
[M]-	313.10028	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe