CID 4414673

102561-41-1

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CCC1=C(C(=CC=C1)C(C)C)N=C=O

InChI

InChI=1S/C12H15NO/c1-4-10-6-5-7-11(9(2)3)12(10)13-8-14/h5-7,9H,4H2,1-3H3

InChIKey

TVTUCESWFCLZQK-UHFFFAOYSA-N

Compound name

1-ethyl-2-isocyanato-3-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 189.11537 Da
Monoisotopic Mass: 4.6
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]+	190.12265	141.2
[M+Na]+	212.10459	149.2
[M-H]-	188.10809	146.6
[M+NH4]+	207.14919	161.8
[M+K]+	228.07853	147.3
[M+H-H2O]+	172.11263	135.1
[M+HCOO]-	234.11357	167.0
[M+CH3COO]-	248.12922	190.6
[M+Na-2H]-	210.09004	146.1
[M]+	189.11482	143.5
[M]-	189.11592	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe