CID 3052652

Vufb-10543

Structural Information

Molecular Formula
C19H20ClNO2S
SMILES
C1C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)NCCCCC(=O)O
InChI
InChI=1S/C19H20ClNO2S/c20-14-8-9-18-15(12-14)16(21-10-4-3-7-19(22)23)11-13-5-1-2-6-17(13)24-18/h1-2,5-6,8-9,12,16,21H,3-4,7,10-11H2,(H,22,23)
InChIKey
OZMVCLQSNHXYJA-UHFFFAOYSA-N
Compound name
5-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.09033 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09761 178.2
[M+Na]+ 384.07955 189.1
[M+NH4]+ 379.12415 186.5
[M+K]+ 400.05349 180.3
[M-H]- 360.08305 181.4
[M+Na-2H]- 382.06500 183.0
[M]+ 361.08978 181.5
[M]- 361.09088 181.5
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.