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]+ 253.073836 153.8
[M+Na]+ 275.055778 165.1
[M-H]- 251.059284 160.0
[M+NH4]+ 270.100383 172.6
[M+K]+ 291.029718 161.2
[M+H-H2O]+ 235.063820 146.8
[M+HCOO]- 297.064761 170.9
[M+CH3COO]- 311.080411 167.2
[M+Na-2H]- 273.041226 156.8
[M]+ 252.06601142 157.9
[M]- 252.06710858 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.