CID 3058105

Vufb-12316

Structural Information

Molecular Formula
C17H20N2S2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2NCCN
InChI
InChI=1S/C17H20N2S2/c1-20-13-6-7-17-14(11-13)15(19-9-8-18)10-12-4-2-3-5-16(12)21-17/h2-7,11,15,19H,8-10,18H2,1H3
InChIKey
KHKXOXSZADGRDH-UHFFFAOYSA-N
Compound name
N'-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.10678 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11406 170.0
[M+Na]+ 339.09600 174.6
[M-H]- 315.09950 174.5
[M+NH4]+ 334.14060 185.5
[M+K]+ 355.06994 172.7
[M+H-H2O]+ 299.10404 164.6
[M+HCOO]- 361.10498 180.1
[M+CH3COO]- 375.12063 179.0
[M+Na-2H]- 337.08145 172.7
[M]+ 316.10623 167.6
[M]- 316.10733 167.6
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

patents stripe