CID 155973513

1-chloro-4-isocyanato-4-methylpentane

Structural Information

Molecular Formula
C7H12ClNO
SMILES
CC(C)(CCCCl)N=C=O
InChI
InChI=1S/C7H12ClNO/c1-7(2,9-6-10)4-3-5-8/h3-5H2,1-2H3
InChIKey
GUIMLPYCGGGCNU-UHFFFAOYSA-N
Compound name
1-chloro-4-isocyanato-4-methylpentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.06075 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.06803 133.8
[M+Na]+ 184.04997 142.0
[M-H]- 160.05347 135.5
[M+NH4]+ 179.09457 156.1
[M+K]+ 200.02391 139.8
[M+H-H2O]+ 144.05801 130.1
[M+HCOO]- 206.05895 154.3
[M+CH3COO]- 220.07460 181.3
[M+Na-2H]- 182.03542 141.2
[M]+ 161.06020 137.8
[M]- 161.06130 137.8
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

No patent data available for this compound.