CID 118148726

1-isocyanatobicyclo[1.1.1]pentane

Structural Information

Molecular Formula
C6H7NO
SMILES
C1C2CC1(C2)N=C=O
InChI
InChI=1S/C6H7NO/c8-4-7-6-1-5(2-6)3-6/h5H,1-3H2
InChIKey
XAYRXPGXGIOXNX-UHFFFAOYSA-N
Compound name
1-isocyanatobicyclo[1.1.1]pentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

109.052765 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.06004 136.3
[M+Na]+ 132.04198 133.8
[M+NH4]+ 127.08659 135.8
[M+K]+ 148.01592 132.3
[M-H]- 108.04549 130.0
[M+Na-2H]- 130.02743 133.1
[M]+ 109.05222 131.4
[M]- 109.05331 131.4
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