CID 5468577

Nsc671897

Structural Information

Molecular Formula
C18H12N2O4S
SMILES
C1C#C/C=C\C(C=C=CS1(=O)=O)OC(=O)C2=NC3=CC=CC=C3N=C2
InChI
InChI=1S/C18H12N2O4S/c21-18(17-13-19-15-9-3-4-10-16(15)20-17)24-14-7-2-1-5-11-25(22,23)12-6-8-14/h2-4,7-10,12-14H,11H2/b7-2-
InChIKey
XJUNYBHHLDZXQY-UQCOIBPSSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.0518 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05908 176.5
[M+Na]+ 375.04102 185.3
[M-H]- 351.04452 179.0
[M+NH4]+ 370.08562 187.0
[M+K]+ 391.01496 181.6
[M+H-H2O]+ 335.04906 170.7
[M+HCOO]- 397.05000 190.6
[M+CH3COO]- 411.06565 186.0
[M+Na-2H]- 373.02647 181.2
[M]+ 352.05125 177.3
[M]- 352.05235 177.3
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.