CID 217325

4-(chloromethyl)-1h-imidazole

Structural Information

Molecular Formula
C4H5ClN2
SMILES
C1=C(NC=N1)CCl
InChI
InChI=1S/C4H5ClN2/c5-1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)
InChIKey
HCGYTFXTHWTYFK-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

387
Patents

116.01413 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.02141 118.7
[M+Na]+ 139.00335 128.4
[M-H]- 115.00685 118.1
[M+NH4]+ 134.04795 140.4
[M+K]+ 154.97729 125.1
[M+H-H2O]+ 99.011390 112.8
[M+HCOO]- 161.01233 136.7
[M+CH3COO]- 175.02798 163.1
[M+Na-2H]- 136.98880 126.1
[M]+ 116.01358 118.2
[M]- 116.01468 118.2
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