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 179.9
[M+Na]+ 384.07955 185.7
[M-H]- 360.08305 184.2
[M+NH4]+ 379.12415 194.4
[M+K]+ 400.05349 183.8
[M+H-H2O]+ 344.08759 175.2
[M+HCOO]- 406.08853 188.9
[M+CH3COO]- 420.10418 188.9
[M+Na-2H]- 382.06500 182.2
[M]+ 361.08978 180.9
[M]- 361.09088 180.9
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.