CID 16035

2-chloroethyl isocyanate

Structural Information

Molecular Formula
C3H4ClNO
SMILES
C(CCl)N=C=O
InChI
InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2
InChIKey
BCMYXYHEMGPZJN-UHFFFAOYSA-N
Compound name
1-chloro-2-isocyanatoethane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

4684
Patents

104.99814 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 106.005416 114.7
[M+Na]+ 127.987358 124.1
[M-H]- 103.990864 116.8
[M+NH4]+ 123.031963 139.1
[M+K]+ 143.961298 122.7
[M+H-H2O]+ 87.995400 111.3
[M+HCOO]- 149.996341 138.1
[M+CH3COO]- 164.011991 169.0
[M+Na-2H]- 125.972806 123.8
[M]+ 104.99759142 117.7
[M]- 104.99868858 117.7
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