CID 44206878

774225-25-1

Structural Information

Molecular Formula
C18H20ClNO4S
SMILES
CC(C)(C)OC(=O)NC(C1=CC=C(C=C1)Cl)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H20ClNO4S/c1-18(2,3)24-17(21)20-16(13-9-11-14(19)12-10-13)25(22,23)15-7-5-4-6-8-15/h4-12,16H,1-3H3,(H,20,21)
InChIKey
UTPLFGSBRZBSAX-UHFFFAOYSA-N
Compound name
tert-butyl N-[benzenesulfonyl-(4-chlorophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

381.08017 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08745 185.7
[M+Na]+ 404.06939 192.0
[M-H]- 380.07289 192.5
[M+NH4]+ 399.11399 198.4
[M+K]+ 420.04333 187.3
[M+H-H2O]+ 364.07743 179.1
[M+HCOO]- 426.07837 196.5
[M+CH3COO]- 440.09402 213.7
[M+Na-2H]- 402.05484 188.6
[M]+ 381.07962 191.5
[M]- 381.08072 191.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe