CID 264055

Nsc98868

Structural Information

Molecular Formula
C13H17NO3S
SMILES
C1CCN2CC3=C(CC2C1)C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C13H17NO3S/c15-18(16,17)13-6-3-4-10-8-11-5-1-2-7-14(11)9-12(10)13/h3-4,6,11H,1-2,5,7-9H2,(H,15,16,17)
InChIKey
DAHVFPCWXMSRGV-UHFFFAOYSA-N
Compound name
2,3,4,6,11,11a-hexahydro-1H-benzo[b]quinolizine-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.09293 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10021 156.1
[M+Na]+ 290.08215 162.5
[M-H]- 266.08565 157.7
[M+NH4]+ 285.12675 172.9
[M+K]+ 306.05609 158.4
[M+H-H2O]+ 250.09019 150.0
[M+HCOO]- 312.09113 164.8
[M+CH3COO]- 326.10678 191.3
[M+Na-2H]- 288.06760 161.5
[M]+ 267.09238 153.7
[M]- 267.09348 153.7
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.