CID 6447950

107803-27-0

Structural Information

Molecular Formula
C18H15NO6S
SMILES
C\1COC(=O)/C1=C/C2=CC(=C(C(=C2)O)O)CSC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H15NO6S/c20-16-9-11(7-12-5-6-25-18(12)22)8-13(17(16)21)10-26-15-3-1-14(2-4-15)19(23)24/h1-4,7-9,20-21H,5-6,10H2/b12-7+
InChIKey
IBPQZZQVKYXRLG-KPKJPENVSA-N
Compound name
(3E)-3-[[3,4-dihydroxy-5-[(4-nitrophenyl)sulfanylmethyl]phenyl]methylidene]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.062 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.06928 185.3
[M+Na]+ 396.05122 190.7
[M-H]- 372.05472 193.4
[M+NH4]+ 391.09582 195.7
[M+K]+ 412.02516 181.9
[M+H-H2O]+ 356.05926 182.5
[M+HCOO]- 418.06020 200.7
[M+CH3COO]- 432.07585 202.8
[M+Na-2H]- 394.03667 185.8
[M]+ 373.06145 184.6
[M]- 373.06255 184.6
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.