CID 4961673

2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7h-purin-7-yl)ethyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula

C₁₆H₁₈N₄O₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C=NC3=C2C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C16H18N4O5S/c1-11-4-6-12(7-5-11)26(23,24)25-9-8-20-10-17-14-13(20)15(21)19(3)16(22)18(14)2/h4-7,10H,8-9H2,1-3H3

InChIKey

HZMGDVXJMWMSIL-UHFFFAOYSA-N

Compound name

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 378.0998 Da
Monoisotopic Mass: 0.8
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]+	379.107076	188.1
[M+Na]+	401.089018	202.0
[M-H]-	377.092524	192.9
[M+NH4]+	396.133623	198.8
[M+K]+	417.062958	196.6
[M+H-H2O]+	361.097060	179.9
[M+HCOO]-	423.098001	203.3
[M+CH3COO]-	437.113651	215.2
[M+Na-2H]-	399.074466	190.3
[M]+	378.09925142	198.9
[M]-	378.10034858	198.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.