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

16
Patents

109.052765 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.060041 131.5
[M+Na]+ 132.041983 135.8
[M-H]- 108.045489 136.0
[M+NH4]+ 127.086588 138.7
[M+K]+ 148.015923 142.6
[M+H-H2O]+ 92.050025 117.7
[M+HCOO]- 154.050966 147.9
[M+CH3COO]- 168.066616 202.7
[M+Na-2H]- 130.027431 140.3
[M]+ 109.05221642 156.3
[M]- 109.05331358 156.3
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