CID 63553

Brn 4947612

Structural Information

Molecular Formula
C19H15N5O4S
SMILES
CC1=CC=CC=C1N=C2N(C(=O)CS2)CN3C=NC4=C(C3=O)C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H15N5O4S/c1-12-4-2-3-5-15(12)21-19-23(17(25)9-29-19)11-22-10-20-16-7-6-13(24(27)28)8-14(16)18(22)26/h2-8,10H,9,11H2,1H3
InChIKey
ICSMVGFWGKRYMN-UHFFFAOYSA-N
Compound name
2-(2-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 189.8
[M+Na]+ 432.07369 204.2
[M+NH4]+ 427.11829 195.9
[M+K]+ 448.04763 199.7
[M-H]- 408.07719 195.8
[M+Na-2H]- 430.05914 196.9
[M]+ 409.08392 193.7
[M]- 409.08502 193.7
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.