CID 19028667

3-isocyanatocyclopent-1-ene

Structural Information

Molecular Formula

SMILES

C1CC(C=C1)N=C=O

InChI

InChI=1S/C6H7NO/c8-5-7-6-3-1-2-4-6/h1,3,6H,2,4H2

InChIKey

BYNYZBUHAYTYEB-UHFFFAOYSA-N

Compound name

3-isocyanatocyclopentene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 109.052765 Da
Monoisotopic Mass: 2.2
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]+	110.060041	118.7
[M+Na]+	132.041983	126.4
[M-H]-	108.045489	123.7
[M+NH4]+	127.086588	143.5
[M+K]+	148.015923	125.9
[M+H-H2O]+	92.050025	113.3
[M+HCOO]-	154.050966	146.6
[M+CH3COO]-	168.066616	169.7
[M+Na-2H]-	130.027431	126.0
[M]+	109.05221642	117.8
[M]-	109.05331358	117.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe