CID 43113948

2-(1-chloroethyl)-1,3-benzoxazole

Structural Information

Molecular Formula
C9H8ClNO
SMILES
CC(C1=NC2=CC=CC=C2O1)Cl
InChI
InChI=1S/C9H8ClNO/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3
InChIKey
PBDKIPQEQVWJHW-UHFFFAOYSA-N
Compound name
2-(1-chloroethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.02943 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.036706 133.6
[M+Na]+ 204.018648 145.0
[M-H]- 180.022154 138.0
[M+NH4]+ 199.063253 155.0
[M+K]+ 219.992588 142.2
[M+H-H2O]+ 164.026690 128.3
[M+HCOO]- 226.027631 152.6
[M+CH3COO]- 240.043281 148.6
[M+Na-2H]- 202.004096 141.7
[M]+ 181.02888142 138.7
[M]- 181.02997858 138.7
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

No patent data available for this compound.