CID 44148763

5-(2-(3-methyl-2-benzoxazolinylidene)-1-methylethylidene)-3-(3-sulfopropyl)-2-thioxo-4-oxazolidinone

Structural Information

Molecular Formula
C17H18N2O6S2
SMILES
C/C(=C/1\C(=O)N(C(=S)O1)CCCS(=O)(=O)O)/C=C/2\N(C3=CC=CC=C3O2)C
InChI
InChI=1S/C17H18N2O6S2/c1-11(10-14-18(2)12-6-3-4-7-13(12)24-14)15-16(20)19(17(26)25-15)8-5-9-27(21,22)23/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,21,22,23)/b14-10+,15-11-
InChIKey
QUHCRSBMZCUCMH-AIWUCEOPSA-N
Compound name
3-[(5Z)-5-[(1E)-1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.06064 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.06792 195.3
[M+Na]+ 433.04986 204.0
[M-H]- 409.05336 200.5
[M+NH4]+ 428.09446 205.8
[M+K]+ 449.02380 200.5
[M+H-H2O]+ 393.05790 192.0
[M+HCOO]- 455.05884 200.2
[M+CH3COO]- 469.07449 215.5
[M+Na-2H]- 431.03531 191.7
[M]+ 410.06009 200.7
[M]- 410.06119 200.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.