CID 2735890

185300-51-0

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

COC1=C(C=C(C=C1)N=C=O)OC2CCCC2

InChI

InChI=1S/C13H15NO3/c1-16-12-7-6-10(14-9-15)8-13(12)17-11-4-2-3-5-11/h6-8,11H,2-5H2,1H3

InChIKey

VDXGNTYFJGXXAA-UHFFFAOYSA-N

Compound name

2-cyclopentyloxy-4-isocyanato-1-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 233.1052 Da
Monoisotopic Mass: 3.9
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]+	234.112476	150.3
[M+Na]+	256.094418	157.0
[M-H]-	232.097924	158.2
[M+NH4]+	251.139023	170.2
[M+K]+	272.068358	155.2
[M+H-H2O]+	216.102460	143.1
[M+HCOO]-	278.103401	176.5
[M+CH3COO]-	292.119051	193.1
[M+Na-2H]-	254.079866	154.0
[M]+	233.10465142	151.6
[M]-	233.10574858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe