CID 2061989

2-(chloromethyl)-1,3-benzoxazole

Structural Information

Molecular Formula
C8H6ClNO
SMILES
C1=CC=C2C(=C1)N=C(O2)CCl
InChI
InChI=1S/C8H6ClNO/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
InChIKey
ANRDUCQCZKLSGF-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

375
Patents

167.0138 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02108 128.4
[M+Na]+ 190.00302 140.5
[M-H]- 166.00652 132.8
[M+NH4]+ 185.04762 150.4
[M+K]+ 205.97696 137.5
[M+H-H2O]+ 150.01106 123.1
[M+HCOO]- 212.01200 148.7
[M+CH3COO]- 226.02765 143.9
[M+Na-2H]- 187.98847 138.2
[M]+ 167.01325 133.7
[M]- 167.01435 133.7
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