CID 118601

34123-50-7

Structural Information

Molecular Formula

C₁₀H₁₀ClNO

SMILES

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

InChI

InChI=1S/C10H10ClNO/c1-7(2)9-4-3-8(12-6-13)5-10(9)11/h3-5,7H,1-2H3

InChIKey

ATVMYSGNLDWVSC-UHFFFAOYSA-N

Compound name

2-chloro-4-isocyanato-1-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 195.04509 Da
Monoisotopic Mass: 4.5
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]+	196.052366	138.9
[M+Na]+	218.034308	148.5
[M-H]-	194.037814	144.3
[M+NH4]+	213.078913	160.1
[M+K]+	234.008248	145.0
[M+H-H2O]+	178.042350	133.9
[M+HCOO]-	240.043291	160.7
[M+CH3COO]-	254.058941	188.3
[M+Na-2H]-	216.019756	144.3
[M]+	195.04454142	142.4
[M]-	195.04563858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe