CID 204329

Dibenzo(b,f)thiepin, 8-tert-butyl-10,11-dihydro-10-(4-methylpiperazino)-, hydrogen maleate

Structural Information

Molecular Formula
C23H30N2S
SMILES
CC(C)(C)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C23H30N2S/c1-23(2,3)18-9-10-22-19(16-18)20(25-13-11-24(4)12-14-25)15-17-7-5-6-8-21(17)26-22/h5-10,16,20H,11-15H2,1-4H3
InChIKey
AUQHZCQFNAATLE-UHFFFAOYSA-N
Compound name
1-(3-tert-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.21298 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.22026 191.7
[M+Na]+ 389.20220 196.3
[M-H]- 365.20570 197.0
[M+NH4]+ 384.24680 203.5
[M+K]+ 405.17614 193.9
[M+H-H2O]+ 349.21024 183.4
[M+HCOO]- 411.21118 197.8
[M+CH3COO]- 425.22683 199.1
[M+Na-2H]- 387.18765 192.0
[M]+ 366.21243 186.9
[M]- 366.21353 186.9
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.