CID 28839

Brn 1126251

Structural Information

Molecular Formula
C12H13ClN2O2
SMILES
C1CCN(C1)CN2C3=C(C=CC(=C3)Cl)OC2=O
InChI
InChI=1S/C12H13ClN2O2/c13-9-3-4-11-10(7-9)15(12(16)17-11)8-14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2
InChIKey
QDIJKTNDTUWSER-UHFFFAOYSA-N
Compound name
5-chloro-3-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.06656 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07384 153.8
[M+Na]+ 275.05578 165.1
[M-H]- 251.05928 160.0
[M+NH4]+ 270.10038 172.6
[M+K]+ 291.02972 161.2
[M+H-H2O]+ 235.06382 146.8
[M+HCOO]- 297.06476 170.9
[M+CH3COO]- 311.08041 167.2
[M+Na-2H]- 273.04123 156.8
[M]+ 252.06601 157.9
[M]- 252.06711 157.9
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.