CID 54594388

3-acetamido-4-methylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C9H10ClNO3S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)Cl)NC(=O)C
InChI
InChI=1S/C9H10ClNO3S/c1-6-3-4-8(15(10,13)14)5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
InChIKey
BMNVFEOZSRZGOU-UHFFFAOYSA-N
Compound name
3-acetamido-4-methylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

247.00699 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.014266 148.0
[M+Na]+ 269.996208 157.7
[M-H]- 245.999714 152.7
[M+NH4]+ 265.040813 166.8
[M+K]+ 285.970148 153.5
[M+H-H2O]+ 230.004250 143.6
[M+HCOO]- 292.005191 162.3
[M+CH3COO]- 306.020841 190.2
[M+Na-2H]- 267.981656 151.4
[M]+ 247.00644142 153.0
[M]- 247.00753858 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe