CID 11333103

210827-31-9

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: 320
Patents: 199.09972 Da
Monoisotopic Mass: 4.4
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]+	200.106996	143.1
[M+Na]+	222.088938	151.4
[M-H]-	198.092444	149.9
[M+NH4]+	217.133543	168.5
[M+K]+	238.062878	147.7
[M+H-H2O]+	182.096980	137.7
[M+HCOO]-	244.097921	167.8
[M+CH3COO]-	258.113571	157.2
[M+Na-2H]-	220.074386	147.6
[M]+	199.09917142	142.5
[M]-	199.10026858	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe