CID 16217239

1-isocyanato-1,2,3,4-tetrahydronaphthalene

Structural Information

Molecular Formula
C11H11NO
SMILES
C1CC(C2=CC=CC=C2C1)N=C=O
InChI
InChI=1S/C11H11NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-2,4,6,11H,3,5,7H2
InChIKey
OABBXWCERFBLEZ-UHFFFAOYSA-N
Compound name
1-isocyanato-1,2,3,4-tetrahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

173.08406 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.09134 133.6
[M+Na]+ 196.07328 140.7
[M-H]- 172.07678 139.2
[M+NH4]+ 191.11788 155.3
[M+K]+ 212.04722 138.1
[M+H-H2O]+ 156.08132 127.3
[M+HCOO]- 218.08226 157.8
[M+CH3COO]- 232.09791 183.7
[M+Na-2H]- 194.05873 142.3
[M]+ 173.08351 131.6
[M]- 173.08461 131.6
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