CID 835682

85896-13-5

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C(=C2)OC)[N+](=O)[O-])OC

InChI

InChI=1S/C15H15NO4S/c1-10-4-6-11(7-5-10)21-15-9-13(19-2)12(16(17)18)8-14(15)20-3/h4-9H,1-3H3

InChIKey

PDJISJMRQRYBGA-UHFFFAOYSA-N

Compound name

1,4-dimethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 305.07217 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe