CID 137951909

2-isocyanatospiro[3.3]heptane

Structural Information

Molecular Formula
C8H11NO
SMILES
C1CC2(C1)CC(C2)N=C=O
InChI
InChI=1S/C8H11NO/c10-6-9-7-4-8(5-7)2-1-3-8/h7H,1-5H2
InChIKey
PVRRZOBNVIUBQZ-UHFFFAOYSA-N
Compound name
2-isocyanatospiro[3.3]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

137.08406 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.09134 119.1
[M+Na]+ 160.07328 123.6
[M-H]- 136.07678 125.8
[M+NH4]+ 155.11788 129.7
[M+K]+ 176.04722 128.5
[M+H-H2O]+ 120.08132 105.9
[M+HCOO]- 182.08226 140.5
[M+CH3COO]- 196.09791 189.3
[M+Na-2H]- 158.05873 126.9
[M]+ 137.08351 133.9
[M]- 137.08461 133.9
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