CID 86688022

860734-15-2

Structural Information

Molecular Formula
C8H9NO3S
SMILES
COC1=C(C=CC(=C1)SC)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3
InChIKey
MFJDNQWUCNGTSE-UHFFFAOYSA-N
Compound name
2-methoxy-4-methylsulfanyl-1-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

199.03032 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03760 138.1
[M+Na]+ 222.01954 146.2
[M-H]- 198.02304 142.4
[M+NH4]+ 217.06414 157.3
[M+K]+ 237.99348 140.1
[M+H-H2O]+ 182.02758 136.8
[M+HCOO]- 244.02852 158.9
[M+CH3COO]- 258.04417 177.8
[M+Na-2H]- 220.00499 143.2
[M]+ 199.02977 140.2
[M]- 199.03087 140.2
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