CID 34580

Cyanothepin maleate

Structural Information

Molecular Formula
C20H21N3S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C#N
InChI
InChI=1S/C20H21N3S/c1-22-8-10-23(11-9-22)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-21)12-17(18)20/h2-7,12,18H,8-11,13H2,1H3
InChIKey
PSBWDCHOGUBLQH-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

335.14563 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15291 182.3
[M+Na]+ 358.13485 190.9
[M-H]- 334.13835 186.6
[M+NH4]+ 353.17945 193.7
[M+K]+ 374.10879 185.2
[M+H-H2O]+ 318.14289 168.2
[M+HCOO]- 380.14383 188.5
[M+CH3COO]- 394.15948 189.4
[M+Na-2H]- 356.12030 183.0
[M]+ 335.14508 172.8
[M]- 335.14618 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe