CID 203852

Brn 0008006

Structural Information

Molecular Formula

C₁₁H₁₁NOS

SMILES

CC12CCC(=O)N1C3=CC=CC=C3S2

InChI

InChI=1S/C11H11NOS/c1-11-7-6-10(13)12(11)8-4-2-3-5-9(8)14-11/h2-5H,6-7H2,1H3

InChIKey

HKBSDMZCUUVKSY-UHFFFAOYSA-N

Compound name

3a-methyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.05614 Da
Monoisotopic Mass: 2.0
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]+	206.06342	143.8
[M+Na]+	228.04536	155.0
[M-H]-	204.04886	148.8
[M+NH4]+	223.08996	170.3
[M+K]+	244.01930	151.5
[M+H-H2O]+	188.05340	139.6
[M+HCOO]-	250.05434	160.5
[M+CH3COO]-	264.06999	158.0
[M+Na-2H]-	226.03081	146.7
[M]+	205.05559	146.1
[M]-	205.05669	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe