CID 3052645

10,11-dihydro-8-chloro-n-2-propynyldibenzo(b,f)thiepin-10-amine ethanedioate (2:1)

Structural Information

Molecular Formula
C17H14ClNS
SMILES
C#CCNC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C17H14ClNS/c1-2-9-19-15-10-12-5-3-4-6-16(12)20-17-8-7-13(18)11-14(15)17/h1,3-8,11,15,19H,9-10H2
InChIKey
OTJPCUZFZOOGCO-UHFFFAOYSA-N
Compound name
3-chloro-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.05356 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06084 172.8
[M+Na]+ 322.04278 184.2
[M-H]- 298.04628 177.4
[M+NH4]+ 317.08738 189.0
[M+K]+ 338.01672 178.0
[M+H-H2O]+ 282.05082 163.4
[M+HCOO]- 344.05176 179.9
[M+CH3COO]- 358.06741 182.2
[M+Na-2H]- 320.02823 175.4
[M]+ 299.05301 167.7
[M]- 299.05411 167.7
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.