CID 3060382

Vufb-12437

Structural Information

Molecular Formula
C16H17ClN2S
SMILES
C1C(C2=CC=CC=C2SC3=C1C=C(C=C3)Cl)NCCN
InChI
InChI=1S/C16H17ClN2S/c17-12-5-6-15-11(9-12)10-14(19-8-7-18)13-3-1-2-4-16(13)20-15/h1-6,9,14,19H,7-8,10,18H2
InChIKey
ROIOCVOHLCYZNB-UHFFFAOYSA-N
Compound name
N'-(3-chloro-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

304.0801 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08738 164.5
[M+Na]+ 327.06932 176.2
[M+NH4]+ 322.11392 174.3
[M+K]+ 343.04326 166.8
[M-H]- 303.07282 169.7
[M+Na-2H]- 325.05477 171.0
[M]+ 304.07955 168.5
[M]- 304.08065 168.5
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.