CID 3016928

1,4-dimethoxy-6-nitro-2-(p-tolylthio)benzene

Structural Information

Molecular Formula
C15H15NO4S
SMILES
CC1=CC=C(C=C1)SC2=CC(=CC(=C2OC)[N+](=O)[O-])OC
InChI
InChI=1S/C15H15NO4S/c1-10-4-6-12(7-5-10)21-14-9-11(19-2)8-13(16(17)18)15(14)20-3/h4-9H,1-3H3
InChIKey
ZLKCKSPGDUFNEI-UHFFFAOYSA-N
Compound name
2,5-dimethoxy-1-(4-methylphenyl)sulfanyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.07217 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.079446 167.5
[M+Na]+ 328.061388 175.0
[M-H]- 304.064894 174.8
[M+NH4]+ 323.105993 182.3
[M+K]+ 344.035328 167.3
[M+H-H2O]+ 288.069430 164.1
[M+HCOO]- 350.070371 187.5
[M+CH3COO]- 364.086021 198.9
[M+Na-2H]- 326.046836 170.7
[M]+ 305.07162142 171.6
[M]- 305.07271858 171.6
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

No patent data available for this compound.