CID 13861662

1-chloro-4-isocyanatobutane

Structural Information

Molecular Formula
C5H8ClNO
SMILES
C(CCCl)CN=C=O
InChI
InChI=1S/C5H8ClNO/c6-3-1-2-4-7-5-8/h1-4H2
InChIKey
DLOJFZYDDGVUCK-UHFFFAOYSA-N
Compound name
1-chloro-4-isocyanatobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

133.02943 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.036706 124.1
[M+Na]+ 156.018648 132.7
[M-H]- 132.022154 125.8
[M+NH4]+ 151.063253 147.4
[M+K]+ 171.992588 130.7
[M+H-H2O]+ 116.026690 120.3
[M+HCOO]- 178.027631 146.8
[M+CH3COO]- 192.043281 175.0
[M+Na-2H]- 154.004096 132.1
[M]+ 133.02888142 127.8
[M]- 133.02997858 127.8
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