CID 2735694

56309-60-5

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CC(C)(C)C1=CC=CC=C1N=C=O

InChI

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

InChIKey

YQQNLONQWMLAQX-UHFFFAOYSA-N

Compound name

1-tert-butyl-2-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 224
Patents: 175.09972 Da
Monoisotopic Mass: 4.4
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]+	176.10700	137.0
[M+Na]+	198.08894	145.3
[M-H]-	174.09244	142.4
[M+NH4]+	193.13354	158.1
[M+K]+	214.06288	143.6
[M+H-H2O]+	158.09698	131.4
[M+HCOO]-	220.09792	162.6
[M+CH3COO]-	234.11357	185.2
[M+Na-2H]-	196.07439	145.0
[M]+	175.09917	138.6
[M]-	175.10027	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe