CID 495844

Nsc670186

Structural Information

Molecular Formula

C₁₆H₂₁NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CC3CC(=C)CC2N3C

InChI

InChI=1S/C16H21NO3S/c1-11-4-6-14(7-5-11)21(18,19)20-16-10-13-8-12(2)9-15(16)17(13)3/h4-7,13,15-16H,2,8-10H2,1,3H3

InChIKey

AVOJQKKMOHRDQQ-UHFFFAOYSA-N

Compound name

(8-methyl-3-methylidene-8-azabicyclo[3.2.1]octan-6-yl) 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 307.1242 Da
Monoisotopic Mass: 2.7
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]+	308.131476	171.5
[M+Na]+	330.113418	179.6
[M-H]-	306.116924	176.2
[M+NH4]+	325.158023	189.4
[M+K]+	346.087358	175.3
[M+H-H2O]+	290.121460	165.8
[M+HCOO]-	352.122401	183.1
[M+CH3COO]-	366.138051	203.3
[M+Na-2H]-	328.098866	172.0
[M]+	307.12365142	173.6
[M]-	307.12474858	173.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.