CID 365727

Nsc633668

Structural Information

Molecular Formula
C13H11N7O3S
SMILES
CN1C=NC(=C1SC2=NC=NC3=C2N=CN3COCC#C)[N+](=O)[O-]
InChI
InChI=1S/C13H11N7O3S/c1-3-4-23-8-19-7-16-9-10(19)14-5-15-12(9)24-13-11(20(21)22)17-6-18(13)2/h1,5-7H,4,8H2,2H3
InChIKey
VCISZBHTRAJTOY-UHFFFAOYSA-N
Compound name
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-9-(prop-2-ynoxymethyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.06442 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07170 176.1
[M+Na]+ 368.05364 187.3
[M-H]- 344.05714 174.8
[M+NH4]+ 363.09824 183.7
[M+K]+ 384.02758 178.6
[M+H-H2O]+ 328.06168 163.4
[M+HCOO]- 390.06262 185.5
[M+CH3COO]- 404.07827 209.4
[M+Na-2H]- 366.03909 177.7
[M]+ 345.06387 174.5
[M]- 345.06497 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.