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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13148 171.5
[M+Na]+ 330.11342 179.6
[M-H]- 306.11692 176.2
[M+NH4]+ 325.15802 189.4
[M+K]+ 346.08736 175.3
[M+H-H2O]+ 290.12146 165.8
[M+HCOO]- 352.12240 183.1
[M+CH3COO]- 366.13805 203.3
[M+Na-2H]- 328.09887 172.0
[M]+ 307.12365 173.6
[M]- 307.12475 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.