CID 13272147

80058-93-1

Structural Information

Molecular Formula

C₁₉H₂₁NOS

SMILES

CC(C)C1=CC(=CC(=C1N=C=S)C(C)C)OC2=CC=CC=C2

InChI

InChI=1S/C19H21NOS/c1-13(2)17-10-16(21-15-8-6-5-7-9-15)11-18(14(3)4)19(17)20-12-22/h5-11,13-14H,1-4H3

InChIKey

ZZNJNNXQRSAGSP-UHFFFAOYSA-N

Compound name

2-isothiocyanato-5-phenoxy-1,3-di(propan-2-yl)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 44
Patents: 311.1344 Da
Monoisotopic Mass: 7.1
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]+	312.141676	173.7
[M+Na]+	334.123618	180.6
[M-H]-	310.127124	181.8
[M+NH4]+	329.168223	189.5
[M+K]+	350.097558	175.8
[M+H-H2O]+	294.131660	165.5
[M+HCOO]-	356.132601	192.2
[M+CH3COO]-	370.148251	212.9
[M+Na-2H]-	332.109066	172.8
[M]+	311.13385142	177.7
[M]-	311.13494858	177.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe