CID 34177948

66277-05-2

Structural Information

Molecular Formula

C₁₁H₁₀N₂S

SMILES

CC(C)(C#N)C1=NC2=CC=CC=C2S1

InChI

InChI=1S/C11H10N2S/c1-11(2,7-12)10-13-8-5-3-4-6-9(8)14-10/h3-6H,1-2H3

InChIKey

SWNMCRPDVLARDN-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-yl)-2-methylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 202.05647 Da
Monoisotopic Mass: 3.0
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]+	203.06375	152.9
[M+Na]+	225.04569	165.9
[M-H]-	201.04919	156.6
[M+NH4]+	220.09029	172.5
[M+K]+	241.01963	160.9
[M+H-H2O]+	185.05373	140.5
[M+HCOO]-	247.05467	167.5
[M+CH3COO]-	261.07032	165.0
[M+Na-2H]-	223.03114	157.2
[M]+	202.05592	151.7
[M]-	202.05702	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe