CID 3054175

7-fluoro-2-isopropyl-11-(4-methylpiperazino)dibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C22H25FN2S
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(C=CC(=C3)F)C=C2N4CCN(CC4)C
InChI
InChI=1S/C22H25FN2S/c1-15(2)16-5-7-21-19(12-16)20(25-10-8-24(3)9-11-25)13-17-4-6-18(23)14-22(17)26-21/h4-7,12-15H,8-11H2,1-3H3
InChIKey
MJJCUDOBAOXNFD-UHFFFAOYSA-N
Compound name
1-(9-fluoro-3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

368.17224 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.17952 186.3
[M+Na]+ 391.16146 192.5
[M-H]- 367.16496 191.1
[M+NH4]+ 386.20606 198.1
[M+K]+ 407.13540 189.9
[M+H-H2O]+ 351.16950 177.3
[M+HCOO]- 413.17044 193.6
[M+CH3COO]- 427.18609 194.3
[M+Na-2H]- 389.14691 185.4
[M]+ 368.17169 182.1
[M]- 368.17279 182.1
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

patents stripe