CID 20279740

1-isocyanato-1-methylcyclopentane

Structural Information

Molecular Formula
C7H11NO
SMILES
CC1(CCCC1)N=C=O
InChI
InChI=1S/C7H11NO/c1-7(8-6-9)4-2-3-5-7/h2-5H2,1H3
InChIKey
QFIYHNMFCODXNG-UHFFFAOYSA-N
Compound name
1-isocyanato-1-methylcyclopentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

125.08406 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.091336 124.3
[M+Na]+ 148.073278 131.4
[M-H]- 124.076784 129.1
[M+NH4]+ 143.117883 150.4
[M+K]+ 164.047218 131.1
[M+H-H2O]+ 108.081320 119.6
[M+HCOO]- 170.082261 150.5
[M+CH3COO]- 184.097911 172.7
[M+Na-2H]- 146.058726 131.3
[M]+ 125.08351142 122.6
[M]- 125.08460858 122.6
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