CID 21957543

185246-17-7

Structural Information

Molecular Formula
C4H4ClNO
SMILES
C1=COC(=N1)CCl
InChI
InChI=1S/C4H4ClNO/c5-3-4-6-1-2-7-4/h1-2H,3H2
InChIKey
NAOPGVBLRHCPHI-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

745
Patents

116.99814 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.00542 116.8
[M+Na]+ 139.98736 127.0
[M-H]- 115.99086 119.8
[M+NH4]+ 135.03196 139.3
[M+K]+ 155.96130 126.1
[M+H-H2O]+ 99.995400 111.9
[M+HCOO]- 161.99634 137.0
[M+CH3COO]- 176.01199 164.9
[M+Na-2H]- 137.97281 125.7
[M]+ 116.99759 119.8
[M]- 116.99869 119.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe