CID 5989

Chlorimine mustard

Structural Information

Molecular Formula
C5H11ClN
SMILES
C[N+]1(CC1)CCCl
InChI
InChI=1S/C5H11ClN/c1-7(3-2-6)4-5-7/h2-5H2,1H3/q+1
InChIKey
LWMDBBLXXQCZLB-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-1-methylaziridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

120.058 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.06528 114.7
[M+Na]+ 143.04722 125.1
[M-H]- 119.05072 118.1
[M+NH4]+ 138.09182 133.7
[M+K]+ 159.02116 118.1
[M+H-H2O]+ 103.05526 113.1
[M+HCOO]- 165.05620 133.0
[M+CH3COO]- 179.07185 166.8
[M+Na-2H]- 141.03267 126.0
[M]+ 120.05745 117.0
[M]- 120.05855 117.0
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

patents stripe