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
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References

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Patents

171.04509 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.05237 131.7
[M+Na]+ 194.03431 145.0
[M+NH4]+ 189.07891 141.8
[M+K]+ 210.00825 139.7
[M-H]- 170.03781 135.1
[M+Na-2H]- 192.01976 137.1
[M]+ 171.04454 134.8
[M]- 171.04564 134.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.