CID 208146

31695-91-7

Structural Information

Molecular Formula
C19H21N3S
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C(C=C4)N
InChI
InChI=1S/C19H21N3S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,12-13H,8-11,20H2,1H3
InChIKey
OTTSHIGPMFCFEB-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)benzo[b][1]benzothiepin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.14563 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.152906 177.0
[M+Na]+ 346.134848 183.2
[M-H]- 322.138354 182.6
[M+NH4]+ 341.179453 189.9
[M+K]+ 362.108788 180.8
[M+H-H2O]+ 306.142890 168.7
[M+HCOO]- 368.143831 187.6
[M+CH3COO]- 382.159481 185.7
[M+Na-2H]- 344.120296 179.3
[M]+ 323.14508142 171.5
[M]- 323.14617858 171.5
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.