CID 20434518

(1-isocyanatoethyl)cyclopropane

Structural Information

Molecular Formula

SMILES

CC(C1CC1)N=C=O

InChI

InChI=1S/C6H9NO/c1-5(7-4-8)6-2-3-6/h5-6H,2-3H2,1H3

InChIKey

CCUKTYMNNZTPJT-UHFFFAOYSA-N

Compound name

1-isocyanatoethylcyclopropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 111.06841 Da
Monoisotopic Mass: 2.1
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]+	112.07569	122.5
[M+Na]+	134.05763	131.7
[M-H]-	110.06113	128.8
[M+NH4]+	129.10223	140.9
[M+K]+	150.03157	130.6
[M+H-H2O]+	94.065670	116.7
[M+HCOO]-	156.06661	148.8
[M+CH3COO]-	170.08226	177.0
[M+Na-2H]-	132.04308	129.7
[M]+	111.06786	125.4
[M]-	111.06896	125.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe