CID 105640

67801-09-6

Structural Information

Molecular Formula
C16H16N2O6S2
SMILES
CC(=C1C(=O)N(C(=S)O1)CCS(=O)(=O)O)C=C2N(C3=CC=CC=C3O2)C
InChI
InChI=1S/C16H16N2O6S2/c1-10(9-13-17(2)11-5-3-4-6-12(11)23-13)14-15(19)18(16(25)24-14)7-8-26(20,21)22/h3-6,9H,7-8H2,1-2H3,(H,20,21,22)
InChIKey
WALBVDGKOSRRIN-UHFFFAOYSA-N
Compound name
2-[5-[1-(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-oxazolidin-3-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.04498 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.05226 191.2
[M+Na]+ 419.03420 200.4
[M-H]- 395.03770 196.6
[M+NH4]+ 414.07880 202.3
[M+K]+ 435.00814 197.0
[M+H-H2O]+ 379.04224 188.1
[M+HCOO]- 441.04318 196.4
[M+CH3COO]- 455.05883 212.6
[M+Na-2H]- 417.01965 188.0
[M]+ 396.04443 196.3
[M]- 396.04553 196.3
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.