CID 2059995

4411-25-0

Structural Information

Molecular Formula
C11H15NO
SMILES
C1C2CC3CC1CC(C2)(C3)N=C=O
InChI
InChI=1S/C11H15NO/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
InChIKey
VBHCPGFCIQDXGZ-UHFFFAOYSA-N
Compound name
1-isocyanatoadamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1518
Patents

177.11537 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.12265 136.7
[M+Na]+ 200.10459 139.7
[M-H]- 176.10809 133.6
[M+NH4]+ 195.14919 163.9
[M+K]+ 216.07853 137.0
[M+H-H2O]+ 160.11263 130.5
[M+HCOO]- 222.11357 147.6
[M+CH3COO]- 236.12922 146.9
[M+Na-2H]- 198.09004 149.6
[M]+ 177.11482 136.8
[M]- 177.11592 136.8
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.