CID 135704104

Brn 1043156

Structural Information

Molecular Formula
C21H28FN5S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)NC2=NCCCN4CCN(CC4)C
InChI
InChI=1S/C21H28FN5S/c1-3-16-14-17-20(23-7-4-8-27-11-9-26(2)10-12-27)24-19-13-15(22)5-6-18(19)25-21(17)28-16/h5-6,13-14,25H,3-4,7-12H2,1-2H3,(H,23,24)
InChIKey
CCEMKPYRVJMPCA-UHFFFAOYSA-N
Compound name
2-ethyl-7-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.20496 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.21224 196.8
[M+Na]+ 424.19418 202.4
[M-H]- 400.19768 197.9
[M+NH4]+ 419.23878 205.7
[M+K]+ 440.16812 197.7
[M+H-H2O]+ 384.20222 185.4
[M+HCOO]- 446.20316 202.3
[M+CH3COO]- 460.21881 202.5
[M+Na-2H]- 422.17963 193.6
[M]+ 401.20441 190.6
[M]- 401.20551 190.6
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.