CID 80463258

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

Structural Information

Molecular Formula
C10H14ClNO
SMILES
CC1(CCC2=C(C1)C(=NO2)CCl)C
InChI
InChI=1S/C10H14ClNO/c1-10(2)4-3-9-7(5-10)8(6-11)12-13-9/h3-6H2,1-2H3
InChIKey
AZTXCPSMLRXSMY-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.07639 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.083666 141.2
[M+Na]+ 222.065608 151.2
[M-H]- 198.069114 145.0
[M+NH4]+ 217.110213 164.0
[M+K]+ 238.039548 148.4
[M+H-H2O]+ 182.073650 136.4
[M+HCOO]- 244.074591 156.6
[M+CH3COO]- 258.090241 182.6
[M+Na-2H]- 220.051056 147.4
[M]+ 199.07584142 143.5
[M]- 199.07693858 143.5
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.