CID 63282

Brn 4947208

Structural Information

Molecular Formula
C18H13BrN4O2S
SMILES
C1C(=O)N(C(=NC2=CC=CC=C2)S1)CN3C=NC4=C(C3=O)C=C(C=C4)Br
InChI
InChI=1S/C18H13BrN4O2S/c19-12-6-7-15-14(8-12)17(25)22(10-20-15)11-23-16(24)9-26-18(23)21-13-4-2-1-3-5-13/h1-8,10H,9,11H2
InChIKey
YXQYNXWQZDQERD-UHFFFAOYSA-N
Compound name
3-[(6-bromo-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

427.99426 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.00154 181.2
[M+Na]+ 450.98348 194.5
[M-H]- 426.98698 192.3
[M+NH4]+ 446.02808 195.1
[M+K]+ 466.95742 181.0
[M+H-H2O]+ 410.99152 178.9
[M+HCOO]- 472.99246 196.2
[M+CH3COO]- 487.00811 193.9
[M+Na-2H]- 448.96893 184.7
[M]+ 427.99371 202.1
[M]- 427.99481 202.1
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.