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 159.1
[M+Na]+ 293.10830 164.1
[M-H]- 269.11180 164.5
[M+NH4]+ 288.15290 176.3
[M+K]+ 309.08224 163.2
[M+H-H2O]+ 253.11634 153.8
[M+HCOO]- 315.11728 175.3
[M+CH3COO]- 329.13293 169.5
[M+Na-2H]- 291.09375 164.5
[M]+ 270.11853 155.4
[M]- 270.11963 155.4
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.