CID 10868995

118712-60-0

Structural Information

Molecular Formula
C9H9NO6S
SMILES
C1[C@H](O1)COS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO6S/c11-10(12)7-1-3-9(4-2-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m0/s1
InChIKey
CXYDYDCHYJXOEY-QMMMGPOBSA-N
Compound name
[(2S)-oxiran-2-yl]methyl 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

205
Patents

259.01505 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.022326 145.1
[M+Na]+ 282.004268 153.7
[M-H]- 258.007774 153.6
[M+NH4]+ 277.048873 155.3
[M+K]+ 297.978208 148.0
[M+H-H2O]+ 242.012310 142.8
[M+HCOO]- 304.013251 164.6
[M+CH3COO]- 318.028901 186.2
[M+Na-2H]- 279.989716 154.1
[M]+ 259.01450142 150.8
[M]- 259.01559858 150.8
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

patents stripe