CID 18072659

2-[butyl(methyl)carbamoyl]benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C12H16ClNO3S
SMILES
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)Cl
InChI
InChI=1S/C12H16ClNO3S/c1-3-4-9-14(2)12(15)10-7-5-6-8-11(10)18(13,16)17/h5-8H,3-4,9H2,1-2H3
InChIKey
NWQCKMOKXUESDU-UHFFFAOYSA-N
Compound name
2-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.05396 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06124 161.5
[M+Na]+ 312.04318 169.2
[M-H]- 288.04668 166.8
[M+NH4]+ 307.08778 178.9
[M+K]+ 328.01712 165.6
[M+H-H2O]+ 272.05122 156.0
[M+HCOO]- 334.05216 175.4
[M+CH3COO]- 348.06781 201.3
[M+Na-2H]- 310.02863 163.4
[M]+ 289.05341 168.5
[M]- 289.05451 168.5
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.