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

61
Patents

133.02943 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.03671 124.1
[M+Na]+ 156.01865 132.7
[M-H]- 132.02215 125.8
[M+NH4]+ 151.06325 147.4
[M+K]+ 171.99259 130.7
[M+H-H2O]+ 116.02669 120.3
[M+HCOO]- 178.02763 146.8
[M+CH3COO]- 192.04328 175.0
[M+Na-2H]- 154.00410 132.1
[M]+ 133.02888 127.8
[M]- 133.02998 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