CID 63552

Brn 4947674

Structural Information

Molecular Formula
C19H15N5O5S
SMILES
COC1=CC=C(C=C1)N=C2N(C(=O)CS2)CN3C=NC4=C(C3=O)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H15N5O5S/c1-29-14-5-2-12(3-6-14)21-19-23(17(25)9-30-19)11-22-10-20-16-7-4-13(24(27)28)8-15(16)18(22)26/h2-8,10H,9,11H2,1H3
InChIKey
YOOSSMULGFMIFE-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)imino-3-[(6-nitro-4-oxoquinazolin-3-yl)methyl]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.07938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.08666 196.7
[M+Na]+ 448.06860 203.8
[M-H]- 424.07210 205.4
[M+NH4]+ 443.11320 204.7
[M+K]+ 464.04254 194.2
[M+H-H2O]+ 408.07664 190.4
[M+HCOO]- 470.07758 213.5
[M+CH3COO]- 484.09323 222.1
[M+Na-2H]- 446.05405 200.6
[M]+ 425.07883 198.3
[M]- 425.07993 198.3
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.