CID 63860

Brn 4947469

Structural Information

Molecular Formula
C18H13N5O4S
SMILES
C1C(=O)N(C(=NC2=CC=CC=C2)S1)CN3C=NC4=C(C3=O)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H13N5O4S/c24-16-9-28-18(20-12-4-2-1-3-5-12)22(16)11-21-10-19-15-7-6-13(23(26)27)8-14(15)17(21)25/h1-8,10H,9,11H2
InChIKey
QYDWZKQEYGFWCQ-UHFFFAOYSA-N
Compound name
3-[(6-nitro-4-oxoquinazolin-3-yl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.06882 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.07610 188.8
[M+Na]+ 418.05804 196.1
[M-H]- 394.06154 197.4
[M+NH4]+ 413.10264 198.0
[M+K]+ 434.03198 186.0
[M+H-H2O]+ 378.06608 182.7
[M+HCOO]- 440.06702 206.0
[M+CH3COO]- 454.08267 215.8
[M+Na-2H]- 416.04349 193.5
[M]+ 395.06827 188.6
[M]- 395.06937 188.6
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.