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 165.6
[M+Na]+ 322.08722 169.7
[M-H]- 298.09072 170.2
[M+NH4]+ 317.13182 181.1
[M+K]+ 338.06116 170.0
[M+H-H2O]+ 282.09526 161.0
[M+HCOO]- 344.09620 178.4
[M+CH3COO]- 358.11185 175.2
[M+Na-2H]- 320.07267 168.8
[M]+ 299.09745 163.0
[M]- 299.09855 163.0
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.