CID 131842325

L03q2l0dyc

Structural Information

Molecular Formula
C20H33NOS
SMILES
CCCCCCCCN[C@H](C)[C@H](C1=CC2=C(C=C1)SCCC2)O
InChI
InChI=1S/C20H33NOS/c1-3-4-5-6-7-8-13-21-16(2)20(22)18-11-12-19-17(15-18)10-9-14-23-19/h11-12,15-16,20-22H,3-10,13-14H2,1-2H3/t16-,20-/m1/s1
InChIKey
NGLJZOICHPACDB-OXQOHEQNSA-N
Compound name
(1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.22827 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.23555 182.4
[M+Na]+ 358.21749 183.3
[M-H]- 334.22099 182.9
[M+NH4]+ 353.26209 196.3
[M+K]+ 374.19143 178.2
[M+H-H2O]+ 318.22553 175.0
[M+HCOO]- 380.22647 192.6
[M+CH3COO]- 394.24212 213.2
[M+Na-2H]- 356.20294 180.7
[M]+ 335.22772 182.3
[M]- 335.22882 182.3
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.