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]+ 200.08367 141.2
[M+Na]+ 222.06561 151.2
[M-H]- 198.06911 145.0
[M+NH4]+ 217.11021 164.0
[M+K]+ 238.03955 148.4
[M+H-H2O]+ 182.07365 136.4
[M+HCOO]- 244.07459 156.6
[M+CH3COO]- 258.09024 182.6
[M+Na-2H]- 220.05106 147.4
[M]+ 199.07584 143.5
[M]- 199.07694 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.