CID 105703

Benzenesulfonyl chloride, 3-(acetylbutylamino)-4-methoxy-

Structural Information

Molecular Formula
C13H18ClNO4S
SMILES
CCCCN(C1=C(C=CC(=C1)S(=O)(=O)Cl)OC)C(=O)C
InChI
InChI=1S/C13H18ClNO4S/c1-4-5-8-15(10(2)16)12-9-11(20(14,17)18)6-7-13(12)19-3/h6-7,9H,4-5,8H2,1-3H3
InChIKey
VLTIFTBTSRFWQU-UHFFFAOYSA-N
Compound name
3-[acetyl(butyl)amino]-4-methoxybenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0645 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.071776 168.0
[M+Na]+ 342.053718 175.9
[M-H]- 318.057224 173.5
[M+NH4]+ 337.098323 184.4
[M+K]+ 358.027658 172.8
[M+H-H2O]+ 302.061760 162.5
[M+HCOO]- 364.062701 181.8
[M+CH3COO]- 378.078351 207.6
[M+Na-2H]- 340.039166 169.2
[M]+ 319.06395142 177.2
[M]- 319.06504858 177.2
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.