CID 21594320

En300-1440648

Structural Information

Molecular Formula
C18H20ClNO4S
SMILES
C1=CC=C(C=C1)CCC(CS(=O)(=O)Cl)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H20ClNO4S/c19-25(22,23)14-17(12-11-15-7-3-1-4-8-15)20-18(21)24-13-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,20,21)
InChIKey
FAUVZOQEYWHLIR-UHFFFAOYSA-N
Compound name
benzyl N-(1-chlorosulfonyl-4-phenylbutan-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.08017 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08745 186.4
[M+Na]+ 404.06939 191.4
[M-H]- 380.07289 192.4
[M+NH4]+ 399.11399 198.5
[M+K]+ 420.04333 186.0
[M+H-H2O]+ 364.07743 179.0
[M+HCOO]- 426.07837 198.7
[M+CH3COO]- 440.09402 212.7
[M+Na-2H]- 402.05484 188.7
[M]+ 381.07962 192.2
[M]- 381.08072 192.2
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.