CID 47308

64187-18-4

Structural Information

Molecular Formula
C18H18N2O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)OCC#N
InChI
InChI=1S/C18H18N2O5S/c1-13-2-8-16(9-3-13)26(23,24)20-17(18(22)25-11-10-19)12-14-4-6-15(21)7-5-14/h2-9,17,20-21H,11-12H2,1H3/t17-/m0/s1
InChIKey
IRMUFNWOEHJWCP-KRWDZBQOSA-N
Compound name
cyanomethyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.09363 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10091 197.3
[M+Na]+ 397.08285 204.6
[M-H]- 373.08635 201.4
[M+NH4]+ 392.12745 206.9
[M+K]+ 413.05679 200.2
[M+H-H2O]+ 357.09089 182.9
[M+HCOO]- 419.09183 209.1
[M+CH3COO]- 433.10748 222.3
[M+Na-2H]- 395.06830 197.1
[M]+ 374.09308 195.2
[M]- 374.09418 195.2
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

No patent data available for this compound.