CID 10947075

247922-29-8

Structural Information

Molecular Formula

C₁₁H₁₂BrNO₃S

SMILES

CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)Br

InChI

InChI=1S/C11H12BrNO3S/c1-7-8(12)3-4-10(17(2,14)15)11(7)9-5-6-16-13-9/h3-4H,5-6H2,1-2H3

InChIKey

NOAIQLLBVFANQS-UHFFFAOYSA-N

Compound name

3-(3-bromo-2-methyl-6-methylsulfonylphenyl)-4,5-dihydro-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 316.97214 Da
Monoisotopic Mass: 2.1
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]+	317.979416	154.4
[M+Na]+	339.961358	168.5
[M-H]-	315.964864	164.3
[M+NH4]+	335.005963	173.3
[M+K]+	355.935298	158.1
[M+H-H2O]+	299.969400	155.2
[M+HCOO]-	361.970341	169.7
[M+CH3COO]-	375.985991	197.5
[M+Na-2H]-	337.946806	159.0
[M]+	316.97159142	177.4
[M]-	316.97268858	177.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe