CID 2735579

246166-33-6

Structural Information

Molecular Formula

C₁₀H₁₀BrNS

SMILES

CC(C)C1=CC(=C(C=C1)N=C=S)Br

InChI

InChI=1S/C10H10BrNS/c1-7(2)8-3-4-10(12-6-13)9(11)5-8/h3-5,7H,1-2H3

InChIKey

HEMKZBSGCAZNJG-UHFFFAOYSA-N

Compound name

2-bromo-1-isothiocyanato-4-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 254.97173 Da
Monoisotopic Mass: 5.1
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]+	255.97901	138.4
[M+Na]+	277.96095	150.8
[M-H]-	253.96445	146.6
[M+NH4]+	273.00555	160.5
[M+K]+	293.93489	138.4
[M+H-H2O]+	237.96899	138.2
[M+HCOO]-	299.96993	156.9
[M+CH3COO]-	313.98558	195.9
[M+Na-2H]-	275.94640	143.1
[M]+	254.97118	159.1
[M]-	254.97228	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe