CID 166752

3-chloropropyl isocyanate

Structural Information

Molecular Formula
C4H6ClNO
SMILES
C(CN=C=O)CCl
InChI
InChI=1S/C4H6ClNO/c5-2-1-3-6-4-7/h1-3H2
InChIKey
RQAVSDINDRNIKL-UHFFFAOYSA-N
Compound name
1-chloro-3-isocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1067
Patents

119.013794 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.02107 119.4
[M+Na]+ 142.00301 128.4
[M-H]- 118.00652 121.3
[M+NH4]+ 137.04762 143.3
[M+K]+ 157.97695 126.7
[M+H-H2O]+ 102.01105 115.8
[M+HCOO]- 164.01200 142.5
[M+CH3COO]- 178.02764 172.0
[M+Na-2H]- 139.98846 127.9
[M]+ 119.01325 122.8
[M]- 119.01434 122.8
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