CID 4961673

65881-56-3

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.10708 188.1
[M+Na]+ 401.08902 202.0
[M-H]- 377.09252 192.9
[M+NH4]+ 396.13362 198.8
[M+K]+ 417.06296 196.6
[M+H-H2O]+ 361.09706 179.9
[M+HCOO]- 423.09800 203.3
[M+CH3COO]- 437.11365 215.2
[M+Na-2H]- 399.07447 190.3
[M]+ 378.09925 198.9
[M]- 378.10035 198.9
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

No patent data available for this compound.