CID 3088223

Brn 4492799

Structural Information

Molecular Formula
C16H15NO2S
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)NCC(=O)O
InChI
InChI=1S/C16H15NO2S/c18-15(19)9-17-16-12-6-2-1-5-11(12)10-20-14-8-4-3-7-13(14)16/h1-8,16-17H,9-10H2,(H,18,19)
InChIKey
DONIJYREHKJBCU-UHFFFAOYSA-N
Compound name
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

285.08234 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08962 161.7
[M+Na]+ 308.07156 166.6
[M-H]- 284.07506 166.4
[M+NH4]+ 303.11616 177.9
[M+K]+ 324.04550 166.4
[M+H-H2O]+ 268.07960 157.1
[M+HCOO]- 330.08054 175.8
[M+CH3COO]- 344.09619 171.9
[M+Na-2H]- 306.05701 166.3
[M]+ 285.08179 159.3
[M]- 285.08289 159.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.