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]+ 162.068026 133.8
[M+Na]+ 184.049968 142.0
[M-H]- 160.053474 135.5
[M+NH4]+ 179.094573 156.1
[M+K]+ 200.023908 139.8
[M+H-H2O]+ 144.058010 130.1
[M+HCOO]- 206.058951 154.3
[M+CH3COO]- 220.074601 181.3
[M+Na-2H]- 182.035416 141.2
[M]+ 161.06020142 137.8
[M]- 161.06129858 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.