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]+ 320.07178 168.0
[M+Na]+ 342.05372 175.9
[M-H]- 318.05722 173.5
[M+NH4]+ 337.09832 184.4
[M+K]+ 358.02766 172.8
[M+H-H2O]+ 302.06176 162.5
[M+HCOO]- 364.06270 181.8
[M+CH3COO]- 378.07835 207.6
[M+Na-2H]- 340.03917 169.2
[M]+ 319.06395 177.2
[M]- 319.06505 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.