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]+ 172.05237 133.5
[M+Na]+ 194.03431 142.4
[M-H]- 170.03781 136.7
[M+NH4]+ 189.07891 154.9
[M+K]+ 210.00825 140.0
[M+H-H2O]+ 154.04235 128.1
[M+HCOO]- 216.04329 149.4
[M+CH3COO]- 230.05894 147.2
[M+Na-2H]- 192.01976 140.2
[M]+ 171.04454 134.3
[M]- 171.04564 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.