CID 55779

11-(1-iminopropyl)-11-(2-dimethylaminoethyl)-6,11-dihydrodibenzo(b,e)thiepin bis(maleate)

Structural Information

Molecular Formula
C21H26N2S
SMILES
CCC(=N)C1(C2=CC=CC=C2CSC3=CC=CC=C31)CCN(C)C
InChI
InChI=1S/C21H26N2S/c1-4-20(22)21(13-14-23(2)3)17-10-6-5-9-16(17)15-24-19-12-8-7-11-18(19)21/h5-12,22H,4,13-15H2,1-3H3
InChIKey
KCLBYURLWJFDEP-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-(11-propanimidoyl-6H-benzo[c][1]benzothiepin-11-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.18167 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18895 177.7
[M+Na]+ 361.17089 187.6
[M+NH4]+ 356.21549 187.8
[M+K]+ 377.14483 177.2
[M-H]- 337.17439 182.6
[M+Na-2H]- 359.15634 185.0
[M]+ 338.18112 181.2
[M]- 338.18222 181.2
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.