CID 11333103

4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene

Structural Information

Molecular Formula
C13H13NO
SMILES
C1CC2=CC3=C(CCC3)C(=C2C1)N=C=O
InChI
InChI=1S/C13H13NO/c15-8-14-13-11-5-1-3-9(11)7-10-4-2-6-12(10)13/h7H,1-6H2
InChIKey
UYBZBDIWTYRSAW-UHFFFAOYSA-N
Compound name
4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

352
Patents

199.09972 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.10700 143.9
[M+Na]+ 222.08894 154.8
[M+NH4]+ 217.13354 154.2
[M+K]+ 238.06288 150.6
[M-H]- 198.09244 147.2
[M+Na-2H]- 220.07439 148.2
[M]+ 199.09917 146.2
[M]- 199.10027 146.2
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