CID 106430

68039-14-5

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₄S

SMILES

CC1=CC(=C(C=C1S(=O)(=O)Cl)OC)NC(=O)C

InChI

InChI=1S/C10H12ClNO4S/c1-6-4-8(12-7(2)13)9(16-3)5-10(6)17(11,14)15/h4-5H,1-3H3,(H,12,13)

InChIKey

XWRBAVORXAXIRN-UHFFFAOYSA-N

Compound name

4-acetamido-5-methoxy-2-methylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 277.01755 Da
Monoisotopic Mass: 1.5
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]+	278.024826	154.6
[M+Na]+	300.006768	164.5
[M-H]-	276.010274	159.4
[M+NH4]+	295.051373	172.4
[M+K]+	315.980708	160.7
[M+H-H2O]+	260.014810	150.1
[M+HCOO]-	322.015751	168.8
[M+CH3COO]-	336.031401	196.6
[M+Na-2H]-	297.992216	157.2
[M]+	277.01700142	161.8
[M]-	277.01809858	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe