CID 71540232

1147096-51-2

Structural Information

Molecular Formula

C₉H₁₁NO₃S

SMILES

COC(=O)C1=CC=C(C=C1)S(=N)(=O)C

InChI

InChI=1S/C9H11NO3S/c1-13-9(11)7-3-5-8(6-4-7)14(2,10)12/h3-6,10H,1-2H3

InChIKey

HLJCURWEBARIDO-UHFFFAOYSA-N

Compound name

methyl 4-(methylsulfonimidoyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 213.04596 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]+	214.053236	143.0
[M+Na]+	236.035178	151.2
[M-H]-	212.038684	147.2
[M+NH4]+	231.079783	161.9
[M+K]+	252.009118	148.7
[M+H-H2O]+	196.043220	137.2
[M+HCOO]-	258.044161	161.8
[M+CH3COO]-	272.059811	185.2
[M+Na-2H]-	234.020626	147.3
[M]+	213.04541142	145.6
[M]-	213.04650858	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe