CID 135574048

Brn 1032868

Structural Information

Molecular Formula
C16H17FN4S
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)F)NC4=C2SC=C4
InChI
InChI=1S/C16H17FN4S/c1-20-5-7-21(8-6-20)16-15-13(4-9-22-15)18-12-3-2-11(17)10-14(12)19-16/h2-4,9-10,18H,5-8H2,1H3
InChIKey
ICDHBUUHEXUUKF-UHFFFAOYSA-N
Compound name
7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,2-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

316.11578 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12306 172.1
[M+Na]+ 339.10500 180.7
[M-H]- 315.10850 174.2
[M+NH4]+ 334.14960 184.6
[M+K]+ 355.07894 177.1
[M+H-H2O]+ 299.11304 162.0
[M+HCOO]- 361.11398 179.6
[M+CH3COO]- 375.12963 180.7
[M+Na-2H]- 337.09045 171.9
[M]+ 316.11523 166.6
[M]- 316.11633 166.6
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