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

118
Patents

173.08406 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.091336 133.6
[M+Na]+ 196.073278 140.7
[M-H]- 172.076784 139.2
[M+NH4]+ 191.117883 155.3
[M+K]+ 212.047218 138.1
[M+H-H2O]+ 156.081320 127.3
[M+HCOO]- 218.082261 157.8
[M+CH3COO]- 232.097911 183.7
[M+Na-2H]- 194.058726 142.3
[M]+ 173.08351142 131.6
[M]- 173.08460858 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