CID 13118323

1-chloro-4-(2-isocyanatopropan-2-yl)benzene

Structural Information

Molecular Formula

C₁₀H₁₀ClNO

SMILES

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

InChI

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

InChIKey

NMBDVZRQVRHVDR-UHFFFAOYSA-N

Compound name

1-chloro-4-(2-isocyanatopropan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 195.04509 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]+	196.05237	140.5
[M+Na]+	218.03431	154.1
[M+NH4]+	213.07891	149.4
[M+K]+	234.00825	146.7
[M-H]-	194.03781	143.1
[M+Na-2H]-	216.01976	148.4
[M]+	195.04454	143.5
[M]-	195.04564	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe