CID 3052737

Vufb-10506

Structural Information

Molecular Formula
C16H17ClN2S
SMILES
C1C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)NCCN
InChI
InChI=1S/C16H17ClN2S/c17-12-5-6-16-13(10-12)14(19-8-7-18)9-11-3-1-2-4-15(11)20-16/h1-6,10,14,19H,7-9,18H2
InChIKey
LATXKPGYGCGGJM-UHFFFAOYSA-N
Compound name
N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-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 166.2
[M+Na]+ 327.06932 173.5
[M-H]- 303.07282 171.7
[M+NH4]+ 322.11392 183.4
[M+K]+ 343.04326 171.3
[M+H-H2O]+ 287.07736 161.4
[M+HCOO]- 349.07830 178.3
[M+CH3COO]- 363.09395 176.7
[M+Na-2H]- 325.05477 170.5
[M]+ 304.07955 164.9
[M]- 304.08065 164.9
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.