CID 3052939

Brn 1006711

Structural Information

Molecular Formula
C14H10BrN3OS
SMILES
C1C(=O)N(C(=NC2=CC=C(C=C2)Br)S1)C3=CC=CC=N3
InChI
InChI=1S/C14H10BrN3OS/c15-10-4-6-11(7-5-10)17-14-18(13(19)9-20-14)12-3-1-2-8-16-12/h1-8H,9H2
InChIKey
LQJGQSQIPPARBL-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)imino-3-pyridin-2-yl-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.9728 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.98008 161.4
[M+Na]+ 369.96202 174.1
[M-H]- 345.96552 172.9
[M+NH4]+ 365.00662 178.8
[M+K]+ 385.93596 161.3
[M+H-H2O]+ 329.97006 159.8
[M+HCOO]- 391.97100 178.9
[M+CH3COO]- 405.98665 175.7
[M+Na-2H]- 367.94747 165.2
[M]+ 346.97225 180.5
[M]- 346.97335 180.5
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.