CID 135746681

Brn 1032774

Structural Information

Molecular Formula
C16H17FN4S
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)F)NC4=C2C=CS4
InChI
InChI=1S/C16H17FN4S/c1-20-5-7-21(8-6-20)15-12-4-9-22-16(12)19-13-3-2-11(17)10-14(13)18-15/h2-4,9-10,19H,5-8H2,1H3
InChIKey
JIIUOORSHBTYDS-UHFFFAOYSA-N
Compound name
7-fluoro-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
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

No patent data available for this compound.