CID 63861

Brn 4947569

Structural Information

Molecular Formula
C19H15N5O4S
SMILES
CC1=CC=C(C=C1)N=C2N(C(=O)CS2)CN3C=NC4=C(C3=O)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H15N5O4S/c1-12-2-4-13(5-3-12)21-19-23(17(25)9-29-19)11-22-10-20-16-7-6-14(24(27)28)8-15(16)18(22)26/h2-8,10H,9,11H2,1H3
InChIKey
ULSOZJMWTKSFEB-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)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

409.08447 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09175 194.1
[M+Na]+ 432.07369 201.8
[M-H]- 408.07719 202.9
[M+NH4]+ 427.11829 203.0
[M+K]+ 448.04763 191.4
[M+H-H2O]+ 392.08173 188.0
[M+HCOO]- 454.08267 210.8
[M+CH3COO]- 468.09832 219.9
[M+Na-2H]- 430.05914 197.6
[M]+ 409.08392 194.6
[M]- 409.08502 194.6
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.