CID 135624018

Brn 1041651

Structural Information

Molecular Formula
C20H23FN4S
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)F)NC4=C2C5=C(S4)CCCC5
InChI
InChI=1S/C20H23FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-15-7-6-13(21)12-16(15)22-19/h6-7,12,23H,2-5,8-11H2,1H3
InChIKey
VNPKMICZAYGWCS-UHFFFAOYSA-N
Compound name
9-fluoro-12-(4-methylpiperazin-1-yl)-2,3,4,6-tetrahydro-1H-[1]benzothiolo[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

370.16275 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17003 187.5
[M+Na]+ 393.15197 194.9
[M-H]- 369.15547 189.7
[M+NH4]+ 388.19657 198.8
[M+K]+ 409.12591 189.8
[M+H-H2O]+ 353.16001 177.1
[M+HCOO]- 415.16095 190.9
[M+CH3COO]- 429.17660 194.3
[M+Na-2H]- 391.13742 185.7
[M]+ 370.16220 180.1
[M]- 370.16330 180.1
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