CID 94890

3899-90-9

Structural Information

Molecular Formula

C₁₃H₁₁NO₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H11NO5S/c1-10-5-7-13(8-6-10)20(17,18)19-12-4-2-3-11(9-12)14(15)16/h2-9H,1H3

InChIKey

QRMMIQVSVATYQP-UHFFFAOYSA-N

Compound name

(3-nitrophenyl) 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 15
Patents: 293.0358 Da
Monoisotopic Mass: 3.3
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]+	294.04308	158.7
[M+Na]+	316.02502	172.5
[M+NH4]+	311.06962	165.9
[M+K]+	331.99896	167.7
[M-H]-	292.02852	162.8
[M+Na-2H]-	314.01047	166.8
[M]+	293.03525	162.2
[M]-	293.03635	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe