CID 243147

6625-35-0

Structural Information

Molecular Formula
C9H9NO4S
SMILES
COC(=O)CSC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4S/c1-14-9(11)6-15-8-4-2-7(3-5-8)10(12)13/h2-5H,6H2,1H3
InChIKey
QYSYXPHEBMMRHB-UHFFFAOYSA-N
Compound name
methyl 2-(4-nitrophenyl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

227.02522 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.032496 146.0
[M+Na]+ 250.014438 152.7
[M-H]- 226.017944 149.9
[M+NH4]+ 245.059043 163.6
[M+K]+ 265.988378 146.7
[M+H-H2O]+ 210.022480 144.2
[M+HCOO]- 272.023421 165.9
[M+CH3COO]- 286.039071 180.7
[M+Na-2H]- 247.999886 150.3
[M]+ 227.02467142 148.1
[M]- 227.02576858 148.1
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