CID 80463255

3-(chloromethyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole

Structural Information

Molecular Formula
C9H12ClNO
SMILES
CC1CCC2=C(C1)C(=NO2)CCl
InChI
InChI=1S/C9H12ClNO/c1-6-2-3-9-7(4-6)8(5-10)11-12-9/h6H,2-5H2,1H3
InChIKey
MPKJRPWWEOEPMZ-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.06075 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.06803 138.2
[M+Na]+ 208.04997 147.6
[M-H]- 184.05347 141.7
[M+NH4]+ 203.09457 159.5
[M+K]+ 224.02391 145.0
[M+H-H2O]+ 168.05801 132.9
[M+HCOO]- 230.05895 153.8
[M+CH3COO]- 244.07460 151.8
[M+Na-2H]- 206.03542 143.7
[M]+ 185.06020 139.8
[M]- 185.06130 139.8
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.