CID 1481661

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

Structural Information

Molecular Formula
C12H7ClN2O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CN=C(S3)Cl
InChI
InChI=1S/C12H7ClN2O2S/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
KZDJNJBEHMLRES-UHFFFAOYSA-N
Compound name
2-[(2-chloro-1,3-thiazol-5-yl)methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

277.99167 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.99895 160.7
[M+Na]+ 300.98089 173.9
[M-H]- 276.98439 167.5
[M+NH4]+ 296.02549 180.9
[M+K]+ 316.95483 168.3
[M+H-H2O]+ 260.98893 155.1
[M+HCOO]- 322.98987 174.4
[M+CH3COO]- 337.00552 174.2
[M+Na-2H]- 298.96634 159.9
[M]+ 277.99112 166.7
[M]- 277.99222 166.7
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

patents stripe