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 194.6
[M+Na]+ 425.14182 201.7
[M-H]- 401.14532 196.7
[M+NH4]+ 420.18642 203.9
[M+K]+ 441.11576 199.1
[M+H-H2O]+ 385.14986 184.2
[M+HCOO]- 447.15080 200.3
[M+CH3COO]- 461.16645 201.5
[M+Na-2H]- 423.12727 191.5
[M]+ 402.15205 192.0
[M]- 402.15315 192.0
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.