CID 3085294

Einecs 264-876-8

Structural Information

Molecular Formula
C10H14NO3S
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])C[S+](C)C
InChI
InChI=1S/C10H14NO3S/c1-14-10-5-4-9(11(12)13)6-8(10)7-15(2)3/h4-6H,7H2,1-3H3/q+1
InChIKey
WZWZBLLLPIHNTI-UHFFFAOYSA-N
Compound name
(2-methoxy-5-nitrophenyl)methyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

228.06944 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07672 148.7
[M+Na]+ 251.05866 155.4
[M-H]- 227.06216 152.9
[M+NH4]+ 246.10326 166.1
[M+K]+ 267.03260 143.9
[M+H-H2O]+ 211.06670 149.7
[M+HCOO]- 273.06764 167.2
[M+CH3COO]- 287.08329 178.6
[M+Na-2H]- 249.04411 153.8
[M]+ 228.06889 149.2
[M]- 228.06999 149.2
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