CID 71757636

5-bromo-4-acetamido-2-methylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C9H9BrClNO3S
SMILES
CC1=CC(=C(C=C1S(=O)(=O)Cl)Br)NC(=O)C
InChI
InChI=1S/C9H9BrClNO3S/c1-5-3-8(12-6(2)13)7(10)4-9(5)16(11,14)15/h3-4H,1-2H3,(H,12,13)
InChIKey
SHABBVTWXHXXJS-UHFFFAOYSA-N
Compound name
4-acetamido-5-bromo-2-methylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.9175 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.92478 148.5
[M+Na]+ 347.90672 162.4
[M-H]- 323.91022 155.9
[M+NH4]+ 342.95132 168.2
[M+K]+ 363.88066 148.6
[M+H-H2O]+ 307.91476 149.5
[M+HCOO]- 369.91570 160.8
[M+CH3COO]- 383.93135 200.7
[M+Na-2H]- 345.89217 153.4
[M]+ 324.91695 172.0
[M]- 324.91805 172.0
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

No patent data available for this compound.