CID 71428037

2-[(2-bromo-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C12H7BrN2O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CN=C(S3)Br
InChI
InChI=1S/C12H7BrN2O2S/c13-12-14-5-7(18-12)6-15-10(16)8-3-1-2-4-9(8)11(15)17/h1-5H,6H2
InChIKey
JSYVNFCZYZQFRD-UHFFFAOYSA-N
Compound name
2-[(2-bromo-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

321.94116 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.94844 157.3
[M+Na]+ 344.93038 173.2
[M-H]- 320.93388 166.9
[M+NH4]+ 339.97498 178.9
[M+K]+ 360.90432 161.5
[M+H-H2O]+ 304.93842 158.4
[M+HCOO]- 366.93936 174.2
[M+CH3COO]- 380.95501 173.0
[M+Na-2H]- 342.91583 159.4
[M]+ 321.94061 180.2
[M]- 321.94171 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe