CID 135413528

Flumezapine

Structural Information

Molecular Formula
C17H19FN4S
SMILES
CC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCN(CC4)C
InChI
InChI=1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,20H,5-8H2,1-2H3
InChIKey
JBHUBOISLBWHAR-UHFFFAOYSA-N
Compound name
7-fluoro-2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

681
Patents

330.13144 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.138716 177.0
[M+Na]+ 353.120658 186.0
[M-H]- 329.124164 179.4
[M+NH4]+ 348.165263 189.3
[M+K]+ 369.094598 182.3
[M+H-H2O]+ 313.128700 167.0
[M+HCOO]- 375.129641 184.1
[M+CH3COO]- 389.145291 185.6
[M+Na-2H]- 351.106106 175.7
[M]+ 330.13089142 172.3
[M]- 330.13198858 172.3
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