CID 4156825

57235-17-3

Structural Information

Molecular Formula

C₁₁H₁₁NO

SMILES

C1CCC2=C(C1)C=CC=C2N=C=O

InChI

InChI=1S/C11H11NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7H,1-2,4,6H2

InChIKey

CGGOJVMAVIDVMK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 173.08406 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe