CID 7019169

Tosyl-l-phenylalanyl chloride

Structural Information

Molecular Formula
C16H16ClNO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)Cl
InChI
InChI=1S/C16H16ClNO3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3/t15-/m0/s1
InChIKey
KISOIDIHUAPEON-HNNXBMFYSA-N
Compound name
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

337.05396 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.061236 173.8
[M+Na]+ 360.043178 180.7
[M-H]- 336.046684 180.5
[M+NH4]+ 355.087783 188.1
[M+K]+ 376.017118 175.1
[M+H-H2O]+ 320.051220 167.2
[M+HCOO]- 382.052161 186.5
[M+CH3COO]- 396.067811 207.2
[M+Na-2H]- 358.028626 176.2
[M]+ 337.05341142 178.2
[M]- 337.05450858 178.2
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