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

6
Patents

137.08406 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.091336 119.1
[M+Na]+ 160.073278 123.6
[M-H]- 136.076784 125.8
[M+NH4]+ 155.117883 129.7
[M+K]+ 176.047218 128.5
[M+H-H2O]+ 120.081320 105.9
[M+HCOO]- 182.082261 140.5
[M+CH3COO]- 196.097911 189.3
[M+Na-2H]- 158.058726 126.9
[M]+ 137.08351142 133.9
[M]- 137.08460858 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