CID 146994329

1263142-08-0

Structural Information

Molecular Formula
C11H13NO5S
SMILES
CC(C1=CC2=C(C=C1[N+](=O)[O-])OCO2)SCCO
InChI
InChI=1S/C11H13NO5S/c1-7(18-3-2-13)8-4-10-11(17-6-16-10)5-9(8)12(14)15/h4-5,7,13H,2-3,6H2,1H3
InChIKey
AQUDKZJNQICBSF-UHFFFAOYSA-N
Compound name
2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethylsulfanyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

271.05145 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.058726 157.7
[M+Na]+ 294.040668 163.7
[M-H]- 270.044174 162.2
[M+NH4]+ 289.085273 173.1
[M+K]+ 310.014608 159.3
[M+H-H2O]+ 254.048710 157.1
[M+HCOO]- 316.049651 173.0
[M+CH3COO]- 330.065301 187.3
[M+Na-2H]- 292.026116 162.6
[M]+ 271.05090142 160.6
[M]- 271.05199858 160.6
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

patents stripe