CID 2273809

Schembl17319551

Structural Information

Molecular Formula
C17H12N2O7S3
SMILES
COC1=C(C=CC(=C1)/C=C/2\C(=O)NC(=S)S2)OS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O7S3/c1-25-13-8-10(9-14-16(20)18-17(27)28-14)6-7-12(13)26-29(23,24)15-5-3-2-4-11(15)19(21)22/h2-9H,1H3,(H,18,20,27)/b14-9+
InChIKey
ZRXWYPZAAIIAQQ-NTEUORMPSA-N
Compound name
[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

451.98065 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.98793 202.4
[M+Na]+ 474.96987 207.5
[M-H]- 450.97337 208.0
[M+NH4]+ 470.01447 209.6
[M+K]+ 490.94381 194.9
[M+H-H2O]+ 434.97791 199.5
[M+HCOO]- 496.97885 207.1
[M+CH3COO]- 510.99450 213.6
[M+Na-2H]- 472.95532 204.6
[M]+ 451.98010 200.7
[M]- 451.98120 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

literature stripe

Patent stripe

patents stripe