CID 3088238

N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-1,2-ethanediamine (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C16H18N2S
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)NCCN
InChI
InChI=1S/C16H18N2S/c17-9-10-18-16-13-6-2-1-5-12(13)11-19-15-8-4-3-7-14(15)16/h1-8,16,18H,9-11,17H2
InChIKey
WWXBXPVEVMADFX-UHFFFAOYSA-N
Compound name
N'-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.11908 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.12636 158.4
[M+Na]+ 293.10830 169.1
[M+NH4]+ 288.15290 168.0
[M+K]+ 309.08224 160.3
[M-H]- 269.11180 163.5
[M+Na-2H]- 291.09375 165.1
[M]+ 270.11853 161.9
[M]- 270.11963 161.9
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.