CID 50988923

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

Structural Information

Molecular Formula
C8H10ClNO
SMILES
C1CCC2=C(C1)C(=NO2)CCl
InChI
InChI=1S/C8H10ClNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-5H2
InChIKey
QRQOSUJXGZTPKV-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.04509 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.052366 133.5
[M+Na]+ 194.034308 142.4
[M-H]- 170.037814 136.7
[M+NH4]+ 189.078913 154.9
[M+K]+ 210.008248 140.0
[M+H-H2O]+ 154.042350 128.1
[M+HCOO]- 216.043291 149.4
[M+CH3COO]- 230.058941 147.2
[M+Na-2H]- 192.019756 140.2
[M]+ 171.04454142 134.4
[M]- 171.04563858 134.4
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.