CID 379575

Nsc664264

Structural Information

Molecular Formula
C11H11NO5S
SMILES
CC(=O)SC(C[N+](=O)[O-])C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C11H11NO5S/c1-7(13)18-11(5-12(14)15)8-2-3-9-10(4-8)17-6-16-9/h2-4,11H,5-6H2,1H3
InChIKey
BQVOGCHEJCUTMP-UHFFFAOYSA-N
Compound name
S-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0358 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.04308 158.1
[M+Na]+ 292.02502 163.8
[M-H]- 268.02852 163.8
[M+NH4]+ 287.06962 174.0
[M+K]+ 307.99896 160.2
[M+H-H2O]+ 252.03306 157.3
[M+HCOO]- 314.03400 174.2
[M+CH3COO]- 328.04965 187.9
[M+Na-2H]- 290.01047 162.8
[M]+ 269.03525 161.0
[M]- 269.03635 161.0
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.