CID 4132823

4-(morpholine-4-sulfonyl)benzonitrile

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃S

SMILES

C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C11H12N2O3S/c12-9-10-1-3-11(4-2-10)17(14,15)13-5-7-16-8-6-13/h1-4H,5-8H2

InChIKey

CRMZHVBRNQNLLE-UHFFFAOYSA-N

Compound name

4-morpholin-4-ylsulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 252.05687 Da
Monoisotopic Mass: 0.4
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]+	253.06415	158.0
[M+Na]+	275.04609	167.3
[M-H]-	251.04959	162.9
[M+NH4]+	270.09069	171.1
[M+K]+	291.02003	164.4
[M+H-H2O]+	235.05413	144.3
[M+HCOO]-	297.05507	168.6
[M+CH3COO]-	311.07072	199.3
[M+Na-2H]-	273.03154	162.0
[M]+	252.05632	152.7
[M]-	252.05742	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe