CID 4167303

4-sec-butylphenyl isocyanate

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

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

InChI

InChI=1S/C11H13NO/c1-3-9(2)10-4-6-11(7-5-10)12-8-13/h4-7,9H,3H2,1-2H3

InChIKey

SSMJMZXHYWSCET-UHFFFAOYSA-N

Compound name

1-butan-2-yl-4-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 175.09972 Da
Monoisotopic Mass: 4.2
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]+	176.106996	137.3
[M+Na]+	198.088938	144.8
[M-H]-	174.092444	142.4
[M+NH4]+	193.133543	158.1
[M+K]+	214.062878	143.1
[M+H-H2O]+	158.096980	131.1
[M+HCOO]-	220.097921	163.4
[M+CH3COO]-	234.113571	186.4
[M+Na-2H]-	196.074386	143.4
[M]+	175.09917142	138.8
[M]-	175.10026858	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe