CID 7018275

164033-12-9

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC[C@@H](C1=CC=CC=C1)N=C=O

InChI

InChI=1S/C10H11NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3/t10-/m0/s1

InChIKey

XGPXXSJFZSZULR-JTQLQIEISA-N

Compound name

[(1S)-1-isocyanatopropyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 161.08406 Da
Monoisotopic Mass: 3.6
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]+	162.09134	133.3
[M+Na]+	184.07328	140.3
[M-H]-	160.07678	138.2
[M+NH4]+	179.11788	154.4
[M+K]+	200.04722	138.8
[M+H-H2O]+	144.08132	127.0
[M+HCOO]-	206.08226	159.8
[M+CH3COO]-	220.09791	182.2
[M+Na-2H]-	182.05873	140.6
[M]+	161.08351	134.1
[M]-	161.08461	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe