CID 3060384

Vufb-12504

Structural Information

Molecular Formula
C16H17ClN2OS
SMILES
C1C(C2=CC=CC=C2S(=O)C3=C1C=C(C=C3)Cl)NCCN
InChI
InChI=1S/C16H17ClN2OS/c17-12-5-6-15-11(9-12)10-14(19-8-7-18)13-3-1-2-4-16(13)21(15)20/h1-6,9,14,19H,7-8,10,18H2
InChIKey
CTOYCNYJNVRYET-UHFFFAOYSA-N
Compound name
N'-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.075 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08228 170.0
[M+Na]+ 343.06422 178.0
[M-H]- 319.06772 175.8
[M+NH4]+ 338.10882 186.6
[M+K]+ 359.03816 176.2
[M+H-H2O]+ 303.07226 165.1
[M+HCOO]- 365.07320 182.3
[M+CH3COO]- 379.08885 180.6
[M+Na-2H]- 341.04967 173.7
[M]+ 320.07445 169.7
[M]- 320.07555 169.7
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.