CID 135570622

1-piperazinecarboxylic acid, 4-(2-ethyl-7-fluoro-10h-thieno(2,3-b)(1,5)benzodiazepin-4-yl)-, ethyl ester, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C20H23FN4O2S
SMILES
CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCN(CC4)C(=O)OCC
InChI
InChI=1S/C20H23FN4O2S/c1-3-14-12-15-18(24-7-9-25(10-8-24)20(26)27-4-2)22-17-11-13(21)5-6-16(17)23-19(15)28-14/h5-6,11-12,23H,3-4,7-10H2,1-2H3
InChIKey
HHPKYVWRJSKFCM-UHFFFAOYSA-N
Compound name
ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.1526 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15988 193.5
[M+Na]+ 425.14182 202.8
[M+NH4]+ 420.18642 198.7
[M+K]+ 441.11576 197.6
[M-H]- 401.14532 193.6
[M+Na-2H]- 423.12727 195.4
[M]+ 402.15205 195.1
[M]- 402.15315 195.1
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

No patent data available for this compound.