CID 3035250

28611-73-6

Structural Information

Molecular Formula
C9H12NO3S
SMILES
C[S+](C)CC1=C(C=CC(=C1)[N+](=O)[O-])O
InChI
InChI=1S/C9H11NO3S/c1-14(2)6-7-5-8(10(12)13)3-4-9(7)11/h3-5H,6H2,1-2H3/p+1
InChIKey
NDJYMLKYQOXZIA-UHFFFAOYSA-O
Compound name
(2-hydroxy-5-nitrophenyl)methyl-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

40
Patents

214.05379 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.06107 143.4
[M+Na]+ 237.04301 150.0
[M-H]- 213.04651 146.4
[M+NH4]+ 232.08761 160.6
[M+K]+ 253.01695 137.8
[M+H-H2O]+ 197.05105 144.9
[M+HCOO]- 259.05199 160.7
[M+CH3COO]- 273.06764 172.8
[M+Na-2H]- 235.02846 148.6
[M]+ 214.05324 141.8
[M]- 214.05434 141.8
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