CID 2763601

2-(chloromethyl)-6-methyl-1,3-benzoxazole

Structural Information

Molecular Formula
C9H8ClNO
SMILES
CC1=CC2=C(C=C1)N=C(O2)CCl
InChI
InChI=1S/C9H8ClNO/c1-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5H2,1H3
InChIKey
XHGXJTDZCATPBF-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-6-methyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

181.02943 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03671 133.1
[M+Na]+ 204.01865 145.8
[M-H]- 180.02215 137.8
[M+NH4]+ 199.06325 154.9
[M+K]+ 219.99259 142.5
[M+H-H2O]+ 164.02669 128.0
[M+HCOO]- 226.02763 153.1
[M+CH3COO]- 240.04328 148.6
[M+Na-2H]- 202.00410 141.7
[M]+ 181.02888 139.3
[M]- 181.02998 139.3
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