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

4
Patents

271.05145 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05873 157.7
[M+Na]+ 294.04067 163.7
[M-H]- 270.04417 162.2
[M+NH4]+ 289.08527 173.1
[M+K]+ 310.01461 159.3
[M+H-H2O]+ 254.04871 157.1
[M+HCOO]- 316.04965 173.0
[M+CH3COO]- 330.06530 187.3
[M+Na-2H]- 292.02612 162.6
[M]+ 271.05090 160.6
[M]- 271.05200 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