CID 6366507

94232-04-9

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₆S

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N

InChI

InChI=1S/C13H12N2O6S/c1-20-13-7-6-11(8-12(13)14)22(18,19)21-10-4-2-9(3-5-10)15(16)17/h2-8H,14H2,1H3

InChIKey

MKBHZWMFTFVMOV-UHFFFAOYSA-N

Compound name

(4-nitrophenyl) 3-amino-4-methoxybenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 324.0416 Da
Monoisotopic Mass: 2.6
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]+	325.048876	167.5
[M+Na]+	347.030818	174.1
[M-H]-	323.034324	174.2
[M+NH4]+	342.075423	180.0
[M+K]+	363.004758	166.8
[M+H-H2O]+	307.038860	163.9
[M+HCOO]-	369.039801	187.6
[M+CH3COO]-	383.055451	198.8
[M+Na-2H]-	345.016266	174.0
[M]+	324.04105142	169.3
[M]-	324.04214858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe