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
3
Annotation Hits

22
References

39
Patents

214.05379 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.061066 143.4
[M+Na]+ 237.043008 150.0
[M-H]- 213.046514 146.4
[M+NH4]+ 232.087613 160.6
[M+K]+ 253.016948 137.8
[M+H-H2O]+ 197.051050 144.9
[M+HCOO]- 259.051991 160.7
[M+CH3COO]- 273.067641 172.8
[M+Na-2H]- 235.028456 148.6
[M]+ 214.05324142 141.8
[M]- 214.05433858 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