CID 65117

3264-88-8

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CC(C)(C(C(=O)O)N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S
InChI
InChI=1S/C16H18N2O4S/c1-16(2,23)13(14(19)20)17-9-11-15(21)22-12(18-11)8-10-6-4-3-5-7-10/h3-7,9,13,21,23H,8H2,1-2H3,(H,19,20)
InChIKey
HKMIVRINPALWDY-UHFFFAOYSA-N
Compound name
2-[(2-benzyl-5-hydroxy-1,3-oxazol-4-yl)methylideneamino]-3-methyl-3-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

0
Patents

334.09872 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10600 178.5
[M+Na]+ 357.08794 184.9
[M-H]- 333.09144 183.7
[M+NH4]+ 352.13254 190.9
[M+K]+ 373.06188 182.4
[M+H-H2O]+ 317.09598 171.4
[M+HCOO]- 379.09692 193.0
[M+CH3COO]- 393.11257 207.2
[M+Na-2H]- 355.07339 178.8
[M]+ 334.09817 183.1
[M]- 334.09927 183.1
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.