CID 5748992

Brn 4515329

Structural Information

Molecular Formula
C17H17NO2S
SMILES
C[C@@H](C(=O)O)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C17H17NO2S/c1-11(17(19)20)18-16-13-7-3-2-6-12(13)10-21-15-9-5-4-8-14(15)16/h2-9,11,16,18H,10H2,1H3,(H,19,20)/t11-,16?/m0/s1
InChIKey
UTTNNMKDQVGZAU-CHPOKUKFSA-N
Compound name
(2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.098 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10528 163.9
[M+Na]+ 322.08722 173.7
[M+NH4]+ 317.13182 172.1
[M+K]+ 338.06116 166.8
[M-H]- 298.09072 166.9
[M+Na-2H]- 320.07267 169.0
[M]+ 299.09745 166.6
[M]- 299.09855 166.6
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.