CID 3018906

80036-88-0

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃S

SMILES

CCS(=O)(=O)C1=C(C=C(C(=C1)C#N)OC)N

InChI

InChI=1S/C10H12N2O3S/c1-3-16(13,14)10-4-7(6-11)9(15-2)5-8(10)12/h4-5H,3,12H2,1-2H3

InChIKey

QIKUGMIMJGCHIN-UHFFFAOYSA-N

Compound name

4-amino-5-ethylsulfonyl-2-methoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.05687 Da
Monoisotopic Mass: 1.1
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]+	241.064146	158.2
[M+Na]+	263.046088	169.2
[M-H]-	239.049594	162.3
[M+NH4]+	258.090693	174.5
[M+K]+	279.020028	166.6
[M+H-H2O]+	223.054130	146.0
[M+HCOO]-	285.055071	173.4
[M+CH3COO]-	299.070721	203.2
[M+Na-2H]-	261.031536	160.1
[M]+	240.05632142	156.7
[M]-	240.05741858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe