CID 47312

64187-44-6

Structural Information

Molecular Formula
C18H18N2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC#N
InChI
InChI=1S/C18H18N2O4S/c1-14-7-9-16(10-8-14)25(22,23)20-17(18(21)24-12-11-19)13-15-5-3-2-4-6-15/h2-10,17,20H,12-13H2,1H3/t17-/m0/s1
InChIKey
VUEMVRRTXLPPPX-KRWDZBQOSA-N
Compound name
cyanomethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

358.09872 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10600 194.6
[M+Na]+ 381.08794 202.1
[M-H]- 357.09144 199.8
[M+NH4]+ 376.13254 205.4
[M+K]+ 397.06188 197.3
[M+H-H2O]+ 341.09598 179.9
[M+HCOO]- 403.09692 207.6
[M+CH3COO]- 417.11257 221.2
[M+Na-2H]- 379.07339 195.1
[M]+ 358.09817 192.6
[M]- 358.09927 192.6
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

No patent data available for this compound.